N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromoanilino)acetamide

C21H24BrN3O2 — CID 54810997

IUPACN-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromoanilino)acetamide
SMILESO=C(CNc1ccc(Br)cc1)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H24BrN3O2/c22-17-8-10-18(11-9-17)23-15-20(26)24-19-7-5-6-16(14-19)21(27)25-12-3-1-2-4-13-25/h5-11,14,23H,1-4,12-13,15H2,(H,24,26)
InChIKeyPAILIEAUBQBDHV-UHFFFAOYSA-N
MW430.35 g/mol
LogP4.52
Rot. Bonds5

About N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromoanilino)acetamide

N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromoanilino)acetamide (PubChem CID 54810997) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromoanilino)acetamide.

Molecular Properties

Compound NameN-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromoanilino)acetamide
PubChem CID54810997
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC NameN-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromoanilino)acetamide
SMILESO=C(CNc1ccc(Br)cc1)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H24BrN3O2/c22-17-8-10-18(11-9-17)23-15-20(26)24-19-7-5-6-16(14-19)21(27)25-12-3-1-2-4-13-25/h5-11,14,23H,1-4,12-13,15H2,(H,24,26)
InChIKeyPAILIEAUBQBDHV-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

2-(4-acetamidoanilino)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54809150
2-[4-(azepane-1-carbonyl)anilino]-N-(4-bromophenyl)acetamide
CID 54834872
2-[4-(morpholine-4-carbonyl)anilino]-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54832001
2-(4-methoxyanilino)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54812026
N-(3-acetamidophenyl)-2-[3-(azepane-1-carbonyl)anilino]acetamide
CID 54841554
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841357
2-[3-(azepane-1-carbonyl)anilino]-N-(4-chlorophenyl)acetamide
CID 54841635
N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide
CID 54833152
N,N-dimethyl-4-[[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54840746
N-methyl-3-[[2-oxo-2-[3-(piperidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54839676
N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide
CID 54822838
2-[3-(morpholine-4-carbonyl)anilino]-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54836347

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromoanilino)acetamide?
The IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromoanilino)acetamide (CID 54810997) is N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromoanilino)acetamide.
What is the SMILES notation for N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromoanilino)acetamide?
The canonical SMILES for N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromoanilino)acetamide is O=C(CNc1ccc(Br)cc1)Nc1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromoanilino)acetamide?
The InChIKey is PAILIEAUBQBDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2/c22-17-8-10-18(11-9-17)23-15-20(26)24-19-7-5-6-16(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 N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromoanilino)acetamide?
N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromoanilino)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 N-[3-(azepane-1-carbonyl)phenyl]-2-(4-bromoanilino)acetamide is sourced from PubChem (CID 54810997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).