3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea

C25H30ClN3O — CID 5023258

IUPAC3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
SMILESCCCCCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN3O/c1-3-4-7-16-29(25(30)27-23-14-12-22(26)13-15-23)19-24-11-8-17-28(24)18-21-10-6-5-9-20(21)2/h5-6,8-15,17H,3-4,7,16,18-19H2,1-2H3,(H,27,30)
InChIKeyIJLOLYQRESPXDR-UHFFFAOYSA-N
MW423.99 g/mol
LogP6.72
Rot. Bonds9

About 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea

3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea (PubChem CID 5023258) has the molecular formula C25H30ClN3O and a molecular weight of 423.99 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
PubChem CID5023258
Molecular FormulaC25H30ClN3O
Molecular Weight423.99 g/mol
Exact Mass423.21
IUPAC Name3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
SMILESCCCCCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN3O/c1-3-4-7-16-29(25(30)27-23-14-12-22(26)13-15-23)19-24-11-8-17-28(24)18-21-10-6-5-9-20(21)2/h5-6,8-15,17H,3-4,7,16,18-19H2,1-2H3,(H,27,30)
InChIKeyIJLOLYQRESPXDR-UHFFFAOYSA-N
XLogP6.72
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.99
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea 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

3-(4-bromophenyl)-1-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4574835
3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 3559001
1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4285043
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylpropanamide
CID 5128894
1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4552615
1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea
CID 3980588
1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4612905
4-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 4317196
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)urea
CID 3928707
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 5125487
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylfuran-2-carboxamide
CID 42763815
3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 3694254

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea?
The IUPAC name of 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea (CID 5023258) is 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea is CCCCCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea?
The InChIKey is IJLOLYQRESPXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O/c1-3-4-7-16-29(25(30)27-23-14-12-22(26)13-15-23)19-24-11-8-17-28(24)18-21-10-6-5-9-20(21)2/h5-6,8-15,17H,3-4,7,16,18-19H2,1-2H3,(H,27,30).
What are the key properties of 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea?
3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea has a molecular weight of 423.99 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea is sourced from PubChem (CID 5023258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).