3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea

C24H25ClN4O2 — CID 42657176

IUPAC3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea
SMILESCc1ccccc1NC(=O)NCCCN(C(=O)Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C24H25ClN4O2/c1-18-8-5-6-11-22(18)28-23(30)26-16-7-17-29(21-9-3-2-4-10-21)24(31)27-20-14-12-19(25)13-15-20/h2-6,8-15H,7,16-17H2,1H3,(H,27,31)(H2,26,28,30)
InChIKeyPIFKQUHRJPWWHY-UHFFFAOYSA-N
MW436.94 g/mol
LogP5.90
Rot. Bonds7

About 3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea

3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea (PubChem CID 42657176) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea
PubChem CID42657176
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea
SMILESCc1ccccc1NC(=O)NCCCN(C(=O)Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C24H25ClN4O2/c1-18-8-5-6-11-22(18)28-23(30)26-16-7-17-29(21-9-3-2-4-10-21)24(31)27-20-14-12-19(25)13-15-20/h2-6,8-15H,7,16-17H2,1H3,(H,27,31)(H2,26,28,30)
InChIKeyPIFKQUHRJPWWHY-UHFFFAOYSA-N
XLogP5.90
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[3-[N-[(2-methylphenyl)carbamoyl]anilino]propyl]propanamide
CID 42705644
4-fluoro-N-[3-[(2-methylphenyl)carbamoylamino]propyl]-N-phenylbenzamide
CID 42705698
4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide
CID 42700558
6-amino-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]hexanamide
CID 3946929
4-chloro-N-[3-[(2-fluorophenyl)carbamoylamino]propyl]-N-phenylbenzamide
CID 42705306
4-chloro-N-[3-[(4-ethylphenyl)carbamoylamino]propyl]-N-phenylbenzamide
CID 42705311
1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea
CID 42704493
1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)urea
CID 11647475
N-[3-[(4-chlorophenyl)carbamoylamino]propyl]-N-phenylcyclohexanecarboxamide
CID 42705713
3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 3919297
1-(2-hydroxyethyl)-3-[4-[[2-hydroxyethyl(phenyl)carbamoyl]amino]phenyl]-1-phenylurea
CID 122416480
1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea
CID 42702260

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea?
The IUPAC name of 3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea (CID 42657176) is 3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea is Cc1ccccc1NC(=O)NCCCN(C(=O)Nc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea?
The InChIKey is PIFKQUHRJPWWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-18-8-5-6-11-22(18)28-23(30)26-16-7-17-29(21-9-3-2-4-10-21)24(31)27-20-14-12-19(25)13-15-20/h2-6,8-15H,7,16-17H2,1H3,(H,27,31)(H2,26,28,30).
What are the key properties of 3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea?
3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea has a molecular weight of 436.94 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea is sourced from PubChem (CID 42657176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).