3-(1,2-dimethylbenzimidazol-5-yl)-1-phenyl-1-prop-2-enylurea

C19H20N4O — CID 893311

IUPAC3-(1,2-dimethylbenzimidazol-5-yl)-1-phenyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccc2c(c1)nc(C)n2C)c1ccccc1
InChIInChI=1S/C19H20N4O/c1-4-12-23(16-8-6-5-7-9-16)19(24)21-15-10-11-18-17(13-15)20-14(2)22(18)3/h4-11,13H,1,12H2,2-3H3,(H,21,24)
InChIKeyJQJPQKOORJUPQE-UHFFFAOYSA-N
MW320.40 g/mol
LogP4.11
Rot. Bonds4

About 3-(1,2-dimethylbenzimidazol-5-yl)-1-phenyl-1-prop-2-enylurea

3-(1,2-dimethylbenzimidazol-5-yl)-1-phenyl-1-prop-2-enylurea (PubChem CID 893311) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 3-(1,2-dimethylbenzimidazol-5-yl)-1-phenyl-1-prop-2-enylurea.

Molecular Properties

Compound Name3-(1,2-dimethylbenzimidazol-5-yl)-1-phenyl-1-prop-2-enylurea
PubChem CID893311
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name3-(1,2-dimethylbenzimidazol-5-yl)-1-phenyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccc2c(c1)nc(C)n2C)c1ccccc1
InChIInChI=1S/C19H20N4O/c1-4-12-23(16-8-6-5-7-9-16)19(24)21-15-10-11-18-17(13-15)20-14(2)22(18)3/h4-11,13H,1,12H2,2-3H3,(H,21,24)
InChIKeyJQJPQKOORJUPQE-UHFFFAOYSA-N
XLogP4.11
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethylbenzimidazol-5-yl)-1-phenyl-1-prop-2-enylurea?
The IUPAC name of 3-(1,2-dimethylbenzimidazol-5-yl)-1-phenyl-1-prop-2-enylurea (CID 893311) is 3-(1,2-dimethylbenzimidazol-5-yl)-1-phenyl-1-prop-2-enylurea.
What is the SMILES notation for 3-(1,2-dimethylbenzimidazol-5-yl)-1-phenyl-1-prop-2-enylurea?
The canonical SMILES for 3-(1,2-dimethylbenzimidazol-5-yl)-1-phenyl-1-prop-2-enylurea is C=CCN(C(=O)Nc1ccc2c(c1)nc(C)n2C)c1ccccc1.
What is the InChIKey of 3-(1,2-dimethylbenzimidazol-5-yl)-1-phenyl-1-prop-2-enylurea?
The InChIKey is JQJPQKOORJUPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-4-12-23(16-8-6-5-7-9-16)19(24)21-15-10-11-18-17(13-15)20-14(2)22(18)3/h4-11,13H,1,12H2,2-3H3,(H,21,24).
What are the key properties of 3-(1,2-dimethylbenzimidazol-5-yl)-1-phenyl-1-prop-2-enylurea?
3-(1,2-dimethylbenzimidazol-5-yl)-1-phenyl-1-prop-2-enylurea has a molecular weight of 320.40 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethylbenzimidazol-5-yl)-1-phenyl-1-prop-2-enylurea is sourced from PubChem (CID 893311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).