N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide

C31H41BrN4O3 — CID 5115521

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCOC)C(=O)Nc1cccc(CC)c1
InChIInChI=1S/C31H41BrN4O3/c1-4-6-17-35(23-29-12-8-18-34(29)22-26-13-15-27(32)16-14-26)30(37)24-36(19-9-20-39-3)31(38)33-28-11-7-10-25(5-2)21-28/h7-8,10-16,18,21H,4-6,9,17,19-20,22-24H2,1-3H3,(H,33,38)
InChIKeyOWLMNWWKYDLBSK-UHFFFAOYSA-N
MW597.60 g/mol
LogP6.56
Rot. Bonds15

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (PubChem CID 5115521) has the molecular formula C31H41BrN4O3 and a molecular weight of 597.60 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
PubChem CID5115521
Molecular FormulaC31H41BrN4O3
Molecular Weight597.60 g/mol
Exact Mass596.24
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCOC)C(=O)Nc1cccc(CC)c1
InChIInChI=1S/C31H41BrN4O3/c1-4-6-17-35(23-29-12-8-18-34(29)22-26-13-15-27(32)16-14-26)30(37)24-36(19-9-20-39-3)31(38)33-28-11-7-10-25(5-2)21-28/h7-8,10-16,18,21H,4-6,9,17,19-20,22-24H2,1-3H3,(H,33,38)
InChIKeyOWLMNWWKYDLBSK-UHFFFAOYSA-N
XLogP6.56
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.60
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide 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

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 3601595
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide
CID 3638680
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 3348912
N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3650210
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea
CID 3605079
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide
CID 42770192
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-methoxyacetyl)-pentylamino]acetamide
CID 3953414
ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate
CID 3509351
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 4590121
ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate
CID 3471865
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide
CID 4043236
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide
CID 4559951

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (CID 5115521) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCOC)C(=O)Nc1cccc(CC)c1.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The InChIKey is OWLMNWWKYDLBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41BrN4O3/c1-4-6-17-35(23-29-12-8-18-34(29)22-26-13-15-27(32)16-14-26)30(37)24-36(19-9-20-39-3)31(38)33-28-11-7-10-25(5-2)21-28/h7-8,10-16,18,21H,4-6,9,17,19-20,22-24H2,1-3H3,(H,33,38).
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide has a molecular weight of 597.60 g/mol, XLogP of 6.56, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is sourced from PubChem (CID 5115521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).