5-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide

C28H35ClN4O3 — CID 54833251

IUPAC5-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide
SMILESO=C(CNc1ccc(Cl)c(C(=O)NC2CCCCC2)c1)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C28H35ClN4O3/c29-25-14-13-22(18-24(25)27(35)32-21-10-4-3-5-11-21)30-19-26(34)31-23-12-8-9-20(17-23)28(36)33-15-6-1-2-7-16-33/h8-9,12-14,17-18,21,30H,1-7,10-11,15-16,19H2,(H,31,34)(H,32,35)
InChIKeyNAUJNCXUAXZIBR-UHFFFAOYSA-N
MW511.07 g/mol
LogP5.47
Rot. Bonds7

About 5-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide

5-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide (PubChem CID 54833251) has the molecular formula C28H35ClN4O3 and a molecular weight of 511.07 g/mol. Its IUPAC name is 5-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide.

Molecular Properties

Compound Name5-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide
PubChem CID54833251
Molecular FormulaC28H35ClN4O3
Molecular Weight511.07 g/mol
Exact Mass510.24
IUPAC Name5-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide
SMILESO=C(CNc1ccc(Cl)c(C(=O)NC2CCCCC2)c1)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C28H35ClN4O3/c29-25-14-13-22(18-24(25)27(35)32-21-10-4-3-5-11-21)30-19-26(34)31-23-12-8-9-20(17-23)28(36)33-15-6-1-2-7-16-33/h8-9,12-14,17-18,21,30H,1-7,10-11,15-16,19H2,(H,31,34)(H,32,35)
InChIKeyNAUJNCXUAXZIBR-UHFFFAOYSA-N
XLogP5.47
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.07
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]-N-cyclohexylbenzamide
CID 54841677
5-[[2-(3-benzamidoanilino)-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide
CID 54833038
2-chloro-N-cyclohexyl-5-[[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54832945
N-cyclohexyl-2-[3-(piperidine-1-carbonyl)anilino]acetamide
CID 54843492
2-chloro-N-cyclohexyl-5-[[2-oxo-2-[3-(propanoylamino)anilino]ethyl]amino]benzamide
CID 54833099
2-chloro-N-cyclohexyl-5-[[2-[3-(propanoylamino)anilino]acetyl]amino]benzamide
CID 54833292
2-chloro-N-cyclohexyl-5-[[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]amino]benzamide
CID 54833308
2-[3-(azepane-1-carbonyl)anilino]-N-(4-chlorophenyl)acetamide
CID 54841635
2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide
CID 54841197
2-(3-chloro-4-fluoroanilino)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54818358
2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide
CID 54832968
2-(2-chloroanilino)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54810249

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide?
The IUPAC name of 5-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide (CID 54833251) is 5-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide.
What is the SMILES notation for 5-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide?
The canonical SMILES for 5-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide is O=C(CNc1ccc(Cl)c(C(=O)NC2CCCCC2)c1)Nc1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 5-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide?
The InChIKey is NAUJNCXUAXZIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O3/c29-25-14-13-22(18-24(25)27(35)32-21-10-4-3-5-11-21)30-19-26(34)31-23-12-8-9-20(17-23)28(36)33-15-6-1-2-7-16-33/h8-9,12-14,17-18,21,30H,1-7,10-11,15-16,19H2,(H,31,34)(H,32,35).
What are the key properties of 5-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide?
5-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide has a molecular weight of 511.07 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide is sourced from PubChem (CID 54833251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).