N-[2-(azepane-1-carbonyl)phenyl]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide

C26H32BrN3O2 — CID 38099889

IUPACN-[2-(azepane-1-carbonyl)phenyl]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C26H32BrN3O2/c27-22-11-9-20(10-12-22)19-29-17-13-21(14-18-29)25(31)28-24-8-4-3-7-23(24)26(32)30-15-5-1-2-6-16-30/h3-4,7-12,21H,1-2,5-6,13-19H2,(H,28,31)
InChIKeyKGJYUBIDAYOZJS-UHFFFAOYSA-N
MW498.47 g/mol
LogP5.32
Rot. Bonds5

About N-[2-(azepane-1-carbonyl)phenyl]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide

N-[2-(azepane-1-carbonyl)phenyl]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide (PubChem CID 38099889) has the molecular formula C26H32BrN3O2 and a molecular weight of 498.47 g/mol. Its IUPAC name is N-[2-(azepane-1-carbonyl)phenyl]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(azepane-1-carbonyl)phenyl]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide
PubChem CID38099889
Molecular FormulaC26H32BrN3O2
Molecular Weight498.47 g/mol
Exact Mass497.17
IUPAC NameN-[2-(azepane-1-carbonyl)phenyl]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C26H32BrN3O2/c27-22-11-9-20(10-12-22)19-29-17-13-21(14-18-29)25(31)28-24-8-4-3-7-23(24)26(32)30-15-5-1-2-6-16-30/h3-4,7-12,21H,1-2,5-6,13-19H2,(H,28,31)
InChIKeyKGJYUBIDAYOZJS-UHFFFAOYSA-N
XLogP5.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(azepane-1-carbonyl)phenyl]-1-[(4-bromophenyl)methyl]piperidine-4-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

1-[(3-chlorophenyl)methyl]-N-[2-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 45017648
methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 43919896
1-[(3-bromophenyl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]piperidine-4-carboxamide
CID 38097525
N-[2-(azepane-1-carbonyl)phenyl]-1-methylpiperidine-4-carboxamide
CID 99970642
1-methyl-N-[2-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 99817673
1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 100685326
(3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-3-carboxamide
CID 93491924
1-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 43040978
1-[(4-bromophenyl)methyl]-N-(2,5-dimethylphenyl)piperidine-4-carboxamide
CID 43919152
N-(2-carbamoylphenyl)-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 54373800
N-[2-(4-methylpiperidine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 4939416
N-[2-(4-methylpiperazine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 4943642

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide (CID 38099889) is N-[2-(azepane-1-carbonyl)phenyl]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(azepane-1-carbonyl)phenyl]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(azepane-1-carbonyl)phenyl]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide is O=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of N-[2-(azepane-1-carbonyl)phenyl]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is KGJYUBIDAYOZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN3O2/c27-22-11-9-20(10-12-22)19-29-17-13-21(14-18-29)25(31)28-24-8-4-3-7-23(24)26(32)30-15-5-1-2-6-16-30/h3-4,7-12,21H,1-2,5-6,13-19H2,(H,28,31).
What are the key properties of N-[2-(azepane-1-carbonyl)phenyl]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide?
N-[2-(azepane-1-carbonyl)phenyl]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 498.47 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepane-1-carbonyl)phenyl]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 38099889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).