N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-phenylbutanamide

C26H31BrN2O — CID 4234112

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-phenylbutanamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)C(CC)c1ccccc1
InChIInChI=1S/C26H31BrN2O/c1-3-5-17-29(26(30)25(4-2)22-10-7-6-8-11-22)20-24-12-9-18-28(24)19-21-13-15-23(27)16-14-21/h6-16,18,25H,3-5,17,19-20H2,1-2H3
InChIKeyMBMNARZAERUREN-UHFFFAOYSA-N
MW467.45 g/mol
LogP6.62
Rot. Bonds10

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-phenylbutanamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-phenylbutanamide (PubChem CID 4234112) has the molecular formula C26H31BrN2O and a molecular weight of 467.45 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-phenylbutanamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-phenylbutanamide
PubChem CID4234112
Molecular FormulaC26H31BrN2O
Molecular Weight467.45 g/mol
Exact Mass466.16
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-phenylbutanamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)C(CC)c1ccccc1
InChIInChI=1S/C26H31BrN2O/c1-3-5-17-29(26(30)25(4-2)22-10-7-6-8-11-22)20-24-12-9-18-28(24)19-21-13-15-23(27)16-14-21/h6-16,18,25H,3-5,17,19-20H2,1-2H3
InChIKeyMBMNARZAERUREN-UHFFFAOYSA-N
XLogP6.62
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-phenylbutanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-phenylbutanamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-phenylbutanamide (CID 4234112) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-phenylbutanamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-phenylbutanamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-phenylbutanamide is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)C(CC)c1ccccc1.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-phenylbutanamide?
The InChIKey is MBMNARZAERUREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN2O/c1-3-5-17-29(26(30)25(4-2)22-10-7-6-8-11-22)20-24-12-9-18-28(24)19-21-13-15-23(27)16-14-21/h6-16,18,25H,3-5,17,19-20H2,1-2H3.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-phenylbutanamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-phenylbutanamide has a molecular weight of 467.45 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-phenylbutanamide is sourced from PubChem (CID 4234112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).