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

C21H24ClN3O2 — CID 54841635

IUPAC2-[3-(azepane-1-carbonyl)anilino]-N-(4-chlorophenyl)acetamide
SMILESO=C(CNc1cccc(C(=O)N2CCCCCC2)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O2/c22-17-8-10-18(11-9-17)24-20(26)15-23-19-7-5-6-16(14-19)21(27)25-12-3-1-2-4-13-25/h5-11,14,23H,1-4,12-13,15H2,(H,24,26)
InChIKeyNEPGHIWRXOVNBF-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.41
Rot. Bonds5

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

2-[3-(azepane-1-carbonyl)anilino]-N-(4-chlorophenyl)acetamide (PubChem CID 54841635) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 2-[3-(azepane-1-carbonyl)anilino]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(azepane-1-carbonyl)anilino]-N-(4-chlorophenyl)acetamide
PubChem CID54841635
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name2-[3-(azepane-1-carbonyl)anilino]-N-(4-chlorophenyl)acetamide
SMILESO=C(CNc1cccc(C(=O)N2CCCCCC2)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O2/c22-17-8-10-18(11-9-17)24-20(26)15-23-19-7-5-6-16(14-19)21(27)25-12-3-1-2-4-13-25/h5-11,14,23H,1-4,12-13,15H2,(H,24,26)
InChIKeyNEPGHIWRXOVNBF-UHFFFAOYSA-N
XLogP4.41
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-fluoroanilino)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54818358
N-[4-[[2-[3-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]phenyl]propanamide
CID 54841208
N-[4-(morpholine-4-carbonyl)phenyl]-2-[3-(piperidine-1-carbonyl)anilino]acetamide
CID 54843375
2-(4-chloroanilino)-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54810281
N-(3-acetamidophenyl)-2-[3-(azepane-1-carbonyl)anilino]acetamide
CID 54841554
2-(4-acetamidoanilino)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54809150
2-[3-(azepane-1-carbonyl)anilino]-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54841463
N-[4-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]-3-methylbenzamide
CID 54841798
N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide
CID 54833152
N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromoanilino)acetamide
CID 54810997
4-[[2-[3-(piperidine-1-carbonyl)anilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 54843470
N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-[3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54841292

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepane-1-carbonyl)anilino]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[3-(azepane-1-carbonyl)anilino]-N-(4-chlorophenyl)acetamide (CID 54841635) is 2-[3-(azepane-1-carbonyl)anilino]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[3-(azepane-1-carbonyl)anilino]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[3-(azepane-1-carbonyl)anilino]-N-(4-chlorophenyl)acetamide is O=C(CNc1cccc(C(=O)N2CCCCCC2)c1)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(azepane-1-carbonyl)anilino]-N-(4-chlorophenyl)acetamide?
The InChIKey is NEPGHIWRXOVNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c22-17-8-10-18(11-9-17)24-20(26)15-23-19-7-5-6-16(14-19)21(27)25-12-3-1-2-4-13-25/h5-11,14,23H,1-4,12-13,15H2,(H,24,26).
What are the key properties of 2-[3-(azepane-1-carbonyl)anilino]-N-(4-chlorophenyl)acetamide?
2-[3-(azepane-1-carbonyl)anilino]-N-(4-chlorophenyl)acetamide has a molecular weight of 385.90 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepane-1-carbonyl)anilino]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 54841635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).