4-(azepan-4-ylamino)-3-chlorobenzamide

C13H18ClN3O — CID 23068137

IUPAC4-(azepan-4-ylamino)-3-chlorobenzamide
SMILESNC(=O)c1ccc(NC2CCCNCC2)c(Cl)c1
InChIInChI=1S/C13H18ClN3O/c14-11-8-9(13(15)18)3-4-12(11)17-10-2-1-6-16-7-5-10/h3-4,8,10,16-17H,1-2,5-7H2,(H2,15,18)
InChIKeyOCESZWSGPVASGJ-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.99
Rot. Bonds3

About 4-(azepan-4-ylamino)-3-chlorobenzamide

4-(azepan-4-ylamino)-3-chlorobenzamide (PubChem CID 23068137) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-(azepan-4-ylamino)-3-chlorobenzamide.

Molecular Properties

Compound Name4-(azepan-4-ylamino)-3-chlorobenzamide
PubChem CID23068137
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name4-(azepan-4-ylamino)-3-chlorobenzamide
SMILESNC(=O)c1ccc(NC2CCCNCC2)c(Cl)c1
InChIInChI=1S/C13H18ClN3O/c14-11-8-9(13(15)18)3-4-12(11)17-10-2-1-6-16-7-5-10/h3-4,8,10,16-17H,1-2,5-7H2,(H2,15,18)
InChIKeyOCESZWSGPVASGJ-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

4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzamide
CID 63092116
5-(azepan-4-ylamino)benzene-1,3-dicarboxamide
CID 103980762
4-(azepan-4-ylamino)-2-chlorobenzamide
CID 103981405
4-[(2-aminocyclopentyl)amino]-3-chlorobenzamide
CID 63251907
2-(azepan-4-ylamino)-6-bromobenzamide
CID 107173668
4-chloro-3-(thian-4-ylamino)benzamide
CID 43679588
5-chloro-2-methoxy-4-(piperidin-4-ylamino)benzamide
CID 23067973
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine
CID 103981021
N-(2-chloro-4-nitrophenyl)piperidin-4-amine
CID 43345822
3-chloro-4-(piperidin-4-yloxymethyl)benzamide
CID 102668830
3-(azepan-4-ylamino)-N,N,4-trimethylbenzamide
CID 103981185
3-(azepan-4-ylamino)benzoic acid
CID 103980877

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-4-ylamino)-3-chlorobenzamide?
The IUPAC name of 4-(azepan-4-ylamino)-3-chlorobenzamide (CID 23068137) is 4-(azepan-4-ylamino)-3-chlorobenzamide.
What is the SMILES notation for 4-(azepan-4-ylamino)-3-chlorobenzamide?
The canonical SMILES for 4-(azepan-4-ylamino)-3-chlorobenzamide is NC(=O)c1ccc(NC2CCCNCC2)c(Cl)c1.
What is the InChIKey of 4-(azepan-4-ylamino)-3-chlorobenzamide?
The InChIKey is OCESZWSGPVASGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c14-11-8-9(13(15)18)3-4-12(11)17-10-2-1-6-16-7-5-10/h3-4,8,10,16-17H,1-2,5-7H2,(H2,15,18).
What are the key properties of 4-(azepan-4-ylamino)-3-chlorobenzamide?
4-(azepan-4-ylamino)-3-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)-3-chlorobenzamide is sourced from PubChem (CID 23068137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).