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

C21H24BrN3O2 — CID 54834872

IUPAC2-[4-(azepane-1-carbonyl)anilino]-N-(4-bromophenyl)acetamide
SMILESO=C(CNc1ccc(C(=O)N2CCCCCC2)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C21H24BrN3O2/c22-17-7-11-19(12-8-17)24-20(26)15-23-18-9-5-16(6-10-18)21(27)25-13-3-1-2-4-14-25/h5-12,23H,1-4,13-15H2,(H,24,26)
InChIKeyDJKYRUGSMBUYNJ-UHFFFAOYSA-N
MW430.35 g/mol
LogP4.52
Rot. Bonds5

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

2-[4-(azepane-1-carbonyl)anilino]-N-(4-bromophenyl)acetamide (PubChem CID 54834872) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 2-[4-(azepane-1-carbonyl)anilino]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(azepane-1-carbonyl)anilino]-N-(4-bromophenyl)acetamide
PubChem CID54834872
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Name2-[4-(azepane-1-carbonyl)anilino]-N-(4-bromophenyl)acetamide
SMILESO=C(CNc1ccc(C(=O)N2CCCCCC2)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C21H24BrN3O2/c22-17-7-11-19(12-8-17)24-20(26)15-23-18-9-5-16(6-10-18)21(27)25-13-3-1-2-4-14-25/h5-12,23H,1-4,13-15H2,(H,24,26)
InChIKeyDJKYRUGSMBUYNJ-UHFFFAOYSA-N
XLogP4.52
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluorophenyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841618
N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromoanilino)acetamide
CID 54810997
2-(4-bromoanilino)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54811108
N-(3,5-dimethylphenyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841740
2-anilino-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119702402
2-(4-chloroanilino)-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54810281
N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide
CID 54836878
N,N-diethyl-4-[[2-oxo-2-[4-(piperidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54834336
N-(2-bromophenyl)-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54834057
N-[4-[[2-oxo-2-[4-(piperidine-1-carbonyl)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54839493
N-(4-propan-2-yloxyphenyl)-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54834060
N-[4-(azepane-1-carbonyl)phenyl]-2-(4-propoxyanilino)acetamide
CID 54823006

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepane-1-carbonyl)anilino]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[4-(azepane-1-carbonyl)anilino]-N-(4-bromophenyl)acetamide (CID 54834872) is 2-[4-(azepane-1-carbonyl)anilino]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[4-(azepane-1-carbonyl)anilino]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[4-(azepane-1-carbonyl)anilino]-N-(4-bromophenyl)acetamide is O=C(CNc1ccc(C(=O)N2CCCCCC2)cc1)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[4-(azepane-1-carbonyl)anilino]-N-(4-bromophenyl)acetamide?
The InChIKey is DJKYRUGSMBUYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2/c22-17-7-11-19(12-8-17)24-20(26)15-23-18-9-5-16(6-10-18)21(27)25-13-3-1-2-4-14-25/h5-12,23H,1-4,13-15H2,(H,24,26).
What are the key properties of 2-[4-(azepane-1-carbonyl)anilino]-N-(4-bromophenyl)acetamide?
2-[4-(azepane-1-carbonyl)anilino]-N-(4-bromophenyl)acetamide has a molecular weight of 430.35 g/mol, XLogP of 4.52, 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-(4-bromophenyl)acetamide is sourced from PubChem (CID 54834872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).