N-[2-(azepan-1-yl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide

C21H29Cl2N3O2 — CID 55632873

IUPACN-[2-(azepan-1-yl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide
SMILESO=C(NCCN1CCCCCC1)C1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H29Cl2N3O2/c22-18-8-7-16(14-19(18)23)21(28)26-12-5-6-17(15-26)20(27)24-9-13-25-10-3-1-2-4-11-25/h7-8,14,17H,1-6,9-13,15H2,(H,24,27)
InChIKeyPNUDICLOSBXLFW-UHFFFAOYSA-N
MW426.39 g/mol
LogP3.84
Rot. Bonds5

About N-[2-(azepan-1-yl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide

N-[2-(azepan-1-yl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide (PubChem CID 55632873) has the molecular formula C21H29Cl2N3O2 and a molecular weight of 426.39 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide
PubChem CID55632873
Molecular FormulaC21H29Cl2N3O2
Molecular Weight426.39 g/mol
Exact Mass425.16
IUPAC NameN-[2-(azepan-1-yl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide
SMILESO=C(NCCN1CCCCCC1)C1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H29Cl2N3O2/c22-18-8-7-16(14-19(18)23)21(28)26-12-5-6-17(15-26)20(27)24-9-13-25-10-3-1-2-4-11-25/h7-8,14,17H,1-6,9-13,15H2,(H,24,27)
InChIKeyPNUDICLOSBXLFW-UHFFFAOYSA-N
XLogP3.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dichlorobenzoyl)-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 78863646
1-(3,4-dichlorobenzoyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 55633629
1-(3,4-dichlorobenzoyl)-N-[2-(ethylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 55633427
1-(3,4-dichlorobenzoyl)-N-[4-(2-methylpiperidin-1-yl)butyl]piperidine-3-carboxamide
CID 60589630
N-[2-(3-chlorophenyl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide
CID 55631090
1-(3,4-dichlorobenzoyl)-N-(2-hydroxypropyl)piperidine-3-carboxamide
CID 78862407
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide
CID 119480976
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119480975
1-(3,4-dichlorobenzoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 56510249
(2S)-2-[[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 119237802
[1-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55632984
1-(3,4-dichlorobenzoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 55795782

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide (CID 55632873) is N-[2-(azepan-1-yl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide is O=C(NCCN1CCCCCC1)C1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide?
The InChIKey is PNUDICLOSBXLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N3O2/c22-18-8-7-16(14-19(18)23)21(28)26-12-5-6-17(15-26)20(27)24-9-13-25-10-3-1-2-4-11-25/h7-8,14,17H,1-6,9-13,15H2,(H,24,27).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide?
N-[2-(azepan-1-yl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide has a molecular weight of 426.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 55632873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).