4-(azepan-4-ylamino)-2-chlorobenzamide

C13H18ClN3O — CID 103981405

IUPAC4-(azepan-4-ylamino)-2-chlorobenzamide
SMILESNC(=O)c1ccc(NC2CCCNCC2)cc1Cl
InChIInChI=1S/C13H18ClN3O/c14-12-8-10(3-4-11(12)13(15)18)17-9-2-1-6-16-7-5-9/h3-4,8-9,16-17H,1-2,5-7H2,(H2,15,18)
InChIKeyYYKAQTJPCOFQGX-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.99
Rot. Bonds3

About 4-(azepan-4-ylamino)-2-chlorobenzamide

4-(azepan-4-ylamino)-2-chlorobenzamide (PubChem CID 103981405) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-(azepan-4-ylamino)-2-chlorobenzamide.

Molecular Properties

Compound Name4-(azepan-4-ylamino)-2-chlorobenzamide
PubChem CID103981405
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name4-(azepan-4-ylamino)-2-chlorobenzamide
SMILESNC(=O)c1ccc(NC2CCCNCC2)cc1Cl
InChIInChI=1S/C13H18ClN3O/c14-12-8-10(3-4-11(12)13(15)18)17-9-2-1-6-16-7-5-9/h3-4,8-9,16-17H,1-2,5-7H2,(H2,15,18)
InChIKeyYYKAQTJPCOFQGX-UHFFFAOYSA-N
XLogP1.99
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(cyclopentylamino)benzamide
CID 43736418
4-(azepan-4-ylamino)-2-methoxybenzamide
CID 23068034
2-chloro-4-[[4-(methylamino)cyclohexyl]amino]benzamide
CID 79111094
5-(azepan-4-ylamino)benzene-1,3-dicarboxamide
CID 103980762
(3R)-N-(4-carbamoyl-3-chlorophenyl)piperidine-3-carboxamide
CID 81124281
4-(azepan-4-ylamino)-3-chlorobenzamide
CID 23068137
2-chloro-4-[(2-piperidin-4-ylacetyl)amino]benzamide
CID 61030452
2-chloro-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzamide
CID 43736506
2-chloro-4-N-piperidin-4-ylbenzene-1,4-diamine
CID 89025318
4-(3-azabicyclo[3.1.0]hexan-6-ylamino)-2-chlorobenzamide
CID 55152995
N-(3,5-dichloro-4-fluorophenyl)azepan-4-amine
CID 107572825
2-chloro-4-[(1-propylpiperidin-4-yl)amino]benzamide
CID 43736426

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-4-ylamino)-2-chlorobenzamide?
The IUPAC name of 4-(azepan-4-ylamino)-2-chlorobenzamide (CID 103981405) is 4-(azepan-4-ylamino)-2-chlorobenzamide.
What is the SMILES notation for 4-(azepan-4-ylamino)-2-chlorobenzamide?
The canonical SMILES for 4-(azepan-4-ylamino)-2-chlorobenzamide is NC(=O)c1ccc(NC2CCCNCC2)cc1Cl.
What is the InChIKey of 4-(azepan-4-ylamino)-2-chlorobenzamide?
The InChIKey is YYKAQTJPCOFQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c14-12-8-10(3-4-11(12)13(15)18)17-9-2-1-6-16-7-5-9/h3-4,8-9,16-17H,1-2,5-7H2,(H2,15,18).
What are the key properties of 4-(azepan-4-ylamino)-2-chlorobenzamide?
4-(azepan-4-ylamino)-2-chlorobenzamide has a molecular weight of 267.76 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-4-ylamino)-2-chlorobenzamide is sourced from PubChem (CID 103981405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).