1-(4-cyanophenyl)-3-(4-oxopentyl)urea

C13H15N3O2 — CID 58032855

IUPAC1-(4-cyanophenyl)-3-(4-oxopentyl)urea
SMILESCC(=O)CCCNC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H15N3O2/c1-10(17)3-2-8-15-13(18)16-12-6-4-11(9-14)5-7-12/h4-7H,2-3,8H2,1H3,(H2,15,16,18)
InChIKeyRHEDRGHLOWJJIW-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.05
Rot. Bonds5

About 1-(4-cyanophenyl)-3-(4-oxopentyl)urea

1-(4-cyanophenyl)-3-(4-oxopentyl)urea (PubChem CID 58032855) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-(4-oxopentyl)urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-(4-oxopentyl)urea
PubChem CID58032855
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-(4-cyanophenyl)-3-(4-oxopentyl)urea
SMILESCC(=O)CCCNC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H15N3O2/c1-10(17)3-2-8-15-13(18)16-12-6-4-11(9-14)5-7-12/h4-7H,2-3,8H2,1H3,(H2,15,16,18)
InChIKeyRHEDRGHLOWJJIW-UHFFFAOYSA-N
XLogP2.05
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-cyanophenyl)-3-(4-oxopentyl)urea 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

1-(3-cyanophenyl)-3-(4-oxopentyl)urea
CID 58032873
6-[(4-cyanophenyl)carbamoylamino]hexanoic acid
CID 16788289
N-[3-[3-[(4-cyanophenyl)carbamoylamino]propoxy]phenyl]acetamide
CID 74229032
(2S)-4-[(4-cyanophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107835130
1-(4-cyanophenyl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 34695025
3-(4-acetamidoanilino)-N-(4-cyanophenyl)propanamide
CID 109041283
1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea
CID 155436717
N,N'-bis(4-cyanophenyl)pentanediamide
CID 730657
1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea
CID 112972931
1-(4-iodophenyl)-3-(3-oxobutyl)urea
CID 108895214
4-[(4-acetylphenyl)carbamoylamino]butanoic acid
CID 28511845
1-(4-acetylphenyl)-3-(4-cyanobutyl)urea
CID 63297190

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-(4-oxopentyl)urea?
The IUPAC name of 1-(4-cyanophenyl)-3-(4-oxopentyl)urea (CID 58032855) is 1-(4-cyanophenyl)-3-(4-oxopentyl)urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-(4-oxopentyl)urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-(4-oxopentyl)urea is CC(=O)CCCNC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-(4-oxopentyl)urea?
The InChIKey is RHEDRGHLOWJJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-10(17)3-2-8-15-13(18)16-12-6-4-11(9-14)5-7-12/h4-7H,2-3,8H2,1H3,(H2,15,16,18).
What are the key properties of 1-(4-cyanophenyl)-3-(4-oxopentyl)urea?
1-(4-cyanophenyl)-3-(4-oxopentyl)urea has a molecular weight of 245.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-(4-oxopentyl)urea is sourced from PubChem (CID 58032855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).