2-[4-(azepane-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide

C21H23Cl2N3O2 — CID 54834934

IUPAC2-[4-(azepane-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide
SMILESO=C(CNc1ccc(C(=O)N2CCCCCC2)cc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H23Cl2N3O2/c22-17-6-5-7-18(20(17)23)25-19(27)14-24-16-10-8-15(9-11-16)21(28)26-12-3-1-2-4-13-26/h5-11,24H,1-4,12-14H2,(H,25,27)
InChIKeyCWHJHQWHFQJENT-UHFFFAOYSA-N
MW420.34 g/mol
LogP5.06
Rot. Bonds5

About 2-[4-(azepane-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide

2-[4-(azepane-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide (PubChem CID 54834934) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is 2-[4-(azepane-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(azepane-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide
PubChem CID54834934
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Name2-[4-(azepane-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide
SMILESO=C(CNc1ccc(C(=O)N2CCCCCC2)cc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H23Cl2N3O2/c22-17-6-5-7-18(20(17)23)25-19(27)14-24-16-10-8-15(9-11-16)21(28)26-12-3-1-2-4-13-26/h5-11,24H,1-4,12-14H2,(H,25,27)
InChIKeyCWHJHQWHFQJENT-UHFFFAOYSA-N
XLogP5.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dimethylphenyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841651
N-(2,5-dichlorophenyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841411
N-[3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-2-methylphenyl]propanamide
CID 54834973
N-naphthalen-1-yl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54835242
N-[2-methyl-3-[[2-[4-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]phenyl]propanamide
CID 54833905
N-(2-bromophenyl)-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54834057
2-(4-chloroanilino)-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54810281
N-[2-methyl-3-[[2-[4-(piperidine-1-carbonyl)anilino]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 54841571
N-(2,3-dichlorophenyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044378
2-(4-chloroanilino)-N-(2,3-dichlorophenyl)acetamide
CID 26417216
N-(3,4-dichlorophenyl)-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54834153
N-(5-chloro-2-methylphenyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841442

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepane-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide?
The IUPAC name of 2-[4-(azepane-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide (CID 54834934) is 2-[4-(azepane-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[4-(azepane-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide?
The canonical SMILES for 2-[4-(azepane-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide is O=C(CNc1ccc(C(=O)N2CCCCCC2)cc1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 2-[4-(azepane-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide?
The InChIKey is CWHJHQWHFQJENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c22-17-6-5-7-18(20(17)23)25-19(27)14-24-16-10-8-15(9-11-16)21(28)26-12-3-1-2-4-13-26/h5-11,24H,1-4,12-14H2,(H,25,27).
What are the key properties of 2-[4-(azepane-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide?
2-[4-(azepane-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide has a molecular weight of 420.34 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepane-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide is sourced from PubChem (CID 54834934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).