A1B2J

(3S)-1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-3-carboxamide

Created:	2025-03-21
Last modified:	2025-04-02

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1 entries where A1B2J is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	6

2D diagram of A1B2J

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Chemical Component Summary
Name	(3S)-1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	(3~{S})-1-[2-(6-chloranyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanoyl]piperidine-3-carboxamide
Formula	C₁₆ H₁₉ Cl N₂ O₄
Molecular Weight	338.786
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)C1CCCN(C1)C(=O)Cc1cc2OCCOc2cc1Cl
SMILES	CACTVS	3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2cc3OCCOc3cc2Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(c(cc2c1OCCO2)Cl)CC(=O)N3CCCC(C3)C(=O)N
Canonical SMILES	CACTVS	3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cc3OCCOc3cc2Cl
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1c(c(cc2c1OCCO2)Cl)CC(=O)N3CCC[C@@H](C3)C(=O)N
InChI	InChI	1.06	InChI=1S/C16H19ClN2O4/c17-12-8-14-13(22-4-5-23-14)6-11(12)7-15(20)19-3-1-2-10(9-19)16(18)21/h6,8,10H,1-5,7,9H2,(H2,18,21)/t10-/m0/s1
InChIKey	InChI	1.06	JLLIPNXJKWLVDW-JTQLQIEISA-N

Related Resource References

Resource Name	Reference
PubChem	172908517

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