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

C25H28N4O3 — CID 42702260

IUPAC1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea
SMILESCOc1cccc(NC(=O)NCCCN(C(=O)Nc2ccc(C)cc2)c2ccccc2)c1
InChIInChI=1S/C25H28N4O3/c1-19-12-14-20(15-13-19)28-25(31)29(22-9-4-3-5-10-22)17-7-16-26-24(30)27-21-8-6-11-23(18-21)32-2/h3-6,8-15,18H,7,16-17H2,1-2H3,(H,28,31)(H2,26,27,30)
InChIKeyLXIPYZTTWRZBNF-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.25
Rot. Bonds8

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

1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea (PubChem CID 42702260) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea.

Molecular Properties

Compound Name1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea
PubChem CID42702260
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea
SMILESCOc1cccc(NC(=O)NCCCN(C(=O)Nc2ccc(C)cc2)c2ccccc2)c1
InChIInChI=1S/C25H28N4O3/c1-19-12-14-20(15-13-19)28-25(31)29(22-9-4-3-5-10-22)17-7-16-26-24(30)27-21-8-6-11-23(18-21)32-2/h3-6,8-15,18H,7,16-17H2,1-2H3,(H,28,31)(H2,26,27,30)
InChIKeyLXIPYZTTWRZBNF-UHFFFAOYSA-N
XLogP5.25
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-[3-(N-methylanilino)propyl]urea
CID 51290296
3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505139
3-(4-methylphenyl)-1-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 4210938
3-(3-chlorophenyl)-1-[3-[(3-chlorophenyl)carbamoylamino]propyl]-1-(4-methoxyphenyl)urea
CID 3618741
3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 3919297
3-(3-methylphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505137
3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 42705604
3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42705271
3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea
CID 42705924
3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 42702313
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
CID 42725862
N-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide
CID 42704458

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea?
The IUPAC name of 1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea (CID 42702260) is 1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea.
What is the SMILES notation for 1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea?
The canonical SMILES for 1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea is COc1cccc(NC(=O)NCCCN(C(=O)Nc2ccc(C)cc2)c2ccccc2)c1.
What is the InChIKey of 1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea?
The InChIKey is LXIPYZTTWRZBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-19-12-14-20(15-13-19)28-25(31)29(22-9-4-3-5-10-22)17-7-16-26-24(30)27-21-8-6-11-23(18-21)32-2/h3-6,8-15,18H,7,16-17H2,1-2H3,(H,28,31)(H2,26,27,30).
What are the key properties of 1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea?
1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea has a molecular weight of 432.52 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea is sourced from PubChem (CID 42702260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).