N-[(3-bromophenyl)methyl]azepane-1-carboxamide

C14H19BrN2O — CID 60605583

IUPACN-[(3-bromophenyl)methyl]azepane-1-carboxamide
SMILESO=C(NCc1cccc(Br)c1)N1CCCCCC1
InChIInChI=1S/C14H19BrN2O/c15-13-7-5-6-12(10-13)11-16-14(18)17-8-3-1-2-4-9-17/h5-7,10H,1-4,8-9,11H2,(H,16,18)
InChIKeyYVJCKYSMDUTNSR-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.53
Rot. Bonds2

About N-[(3-bromophenyl)methyl]azepane-1-carboxamide

N-[(3-bromophenyl)methyl]azepane-1-carboxamide (PubChem CID 60605583) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]azepane-1-carboxamide
PubChem CID60605583
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC NameN-[(3-bromophenyl)methyl]azepane-1-carboxamide
SMILESO=C(NCc1cccc(Br)c1)N1CCCCCC1
InChIInChI=1S/C14H19BrN2O/c15-13-7-5-6-12(10-13)11-16-14(18)17-8-3-1-2-4-9-17/h5-7,10H,1-4,8-9,11H2,(H,16,18)
InChIKeyYVJCKYSMDUTNSR-UHFFFAOYSA-N
XLogP3.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[(3-bromophenyl)methyl]azepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898818
N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide
CID 60601822
4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898851
N-benzylazonane-1-carboxamide
CID 130689649
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996
N-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 60605667
N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108898979
4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 60601958
2-[(3-bromophenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931628
2-(3-bromophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 112990956
N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide
CID 51084559
N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 108898943

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]azepane-1-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]azepane-1-carboxamide (CID 60605583) is N-[(3-bromophenyl)methyl]azepane-1-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]azepane-1-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]azepane-1-carboxamide is O=C(NCc1cccc(Br)c1)N1CCCCCC1.
What is the InChIKey of N-[(3-bromophenyl)methyl]azepane-1-carboxamide?
The InChIKey is YVJCKYSMDUTNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c15-13-7-5-6-12(10-13)11-16-14(18)17-8-3-1-2-4-9-17/h5-7,10H,1-4,8-9,11H2,(H,16,18).
What are the key properties of N-[(3-bromophenyl)methyl]azepane-1-carboxamide?
N-[(3-bromophenyl)methyl]azepane-1-carboxamide has a molecular weight of 311.22 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]azepane-1-carboxamide is sourced from PubChem (CID 60605583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).