1-(3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)urea

C13H15ClN4O — CID 2932800

IUPAC1-(3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)urea
SMILESO=C(NCCCn1ccnc1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H15ClN4O/c14-11-3-1-4-12(9-11)17-13(19)16-5-2-7-18-8-6-15-10-18/h1,3-4,6,8-10H,2,5,7H2,(H2,16,17,19)
InChIKeyWSWCGYJOTGGLDX-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.75
Rot. Bonds5

About 1-(3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)urea

1-(3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)urea (PubChem CID 2932800) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)urea
PubChem CID2932800
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name1-(3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)urea
SMILESO=C(NCCCn1ccnc1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H15ClN4O/c14-11-3-1-4-12(9-11)17-13(19)16-5-2-7-18-8-6-15-10-18/h1,3-4,6,8-10H,2,5,7H2,(H2,16,17,19)
InChIKeyWSWCGYJOTGGLDX-UHFFFAOYSA-N
XLogP2.75
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)urea (CID 2932800) is 1-(3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)urea is O=C(NCCCn1ccnc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)urea?
The InChIKey is WSWCGYJOTGGLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c14-11-3-1-4-12(9-11)17-13(19)16-5-2-7-18-8-6-15-10-18/h1,3-4,6,8-10H,2,5,7H2,(H2,16,17,19).
What are the key properties of 1-(3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)urea?
1-(3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)urea has a molecular weight of 278.74 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)urea is sourced from PubChem (CID 2932800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).