1-(4-acetylphenyl)-3-[3-(1-chloro-4,5-dihydroimidazol-2-yl)phenyl]urea

C18H17ClN4O2 — CID 88972849

IUPAC1-(4-acetylphenyl)-3-[3-(1-chloro-4,5-dihydroimidazol-2-yl)phenyl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2cccc(C3=NCCN3Cl)c2)cc1
InChIInChI=1S/C18H17ClN4O2/c1-12(24)13-5-7-15(8-6-13)21-18(25)22-16-4-2-3-14(11-16)17-20-9-10-23(17)19/h2-8,11H,9-10H2,1H3,(H2,21,22,25)
InChIKeyZAACOMDBKWKJRC-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.75
Rot. Bonds4

About 1-(4-acetylphenyl)-3-[3-(1-chloro-4,5-dihydroimidazol-2-yl)phenyl]urea

1-(4-acetylphenyl)-3-[3-(1-chloro-4,5-dihydroimidazol-2-yl)phenyl]urea (PubChem CID 88972849) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[3-(1-chloro-4,5-dihydroimidazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[3-(1-chloro-4,5-dihydroimidazol-2-yl)phenyl]urea
PubChem CID88972849
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name1-(4-acetylphenyl)-3-[3-(1-chloro-4,5-dihydroimidazol-2-yl)phenyl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2cccc(C3=NCCN3Cl)c2)cc1
InChIInChI=1S/C18H17ClN4O2/c1-12(24)13-5-7-15(8-6-13)21-18(25)22-16-4-2-3-14(11-16)17-20-9-10-23(17)19/h2-8,11H,9-10H2,1H3,(H2,21,22,25)
InChIKeyZAACOMDBKWKJRC-UHFFFAOYSA-N
XLogP3.75
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[3-(1-chloro-4,5-dihydroimidazol-2-yl)phenyl]urea?
The IUPAC name of 1-(4-acetylphenyl)-3-[3-(1-chloro-4,5-dihydroimidazol-2-yl)phenyl]urea (CID 88972849) is 1-(4-acetylphenyl)-3-[3-(1-chloro-4,5-dihydroimidazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[3-(1-chloro-4,5-dihydroimidazol-2-yl)phenyl]urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[3-(1-chloro-4,5-dihydroimidazol-2-yl)phenyl]urea is CC(=O)c1ccc(NC(=O)Nc2cccc(C3=NCCN3Cl)c2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[3-(1-chloro-4,5-dihydroimidazol-2-yl)phenyl]urea?
The InChIKey is ZAACOMDBKWKJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-12(24)13-5-7-15(8-6-13)21-18(25)22-16-4-2-3-14(11-16)17-20-9-10-23(17)19/h2-8,11H,9-10H2,1H3,(H2,21,22,25).
What are the key properties of 1-(4-acetylphenyl)-3-[3-(1-chloro-4,5-dihydroimidazol-2-yl)phenyl]urea?
1-(4-acetylphenyl)-3-[3-(1-chloro-4,5-dihydroimidazol-2-yl)phenyl]urea has a molecular weight of 356.81 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[3-(1-chloro-4,5-dihydroimidazol-2-yl)phenyl]urea is sourced from PubChem (CID 88972849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).