1-(2,4-dimethylphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea

C25H26N4O — CID 50825281

IUPAC1-(2,4-dimethylphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c(C)c1
InChIInChI=1S/C25H26N4O/c1-17-8-14-21(18(2)16-17)28-25(30)26-20-12-9-19(10-13-20)11-15-24-27-22-6-4-5-7-23(22)29(24)3/h4-10,12-14,16H,11,15H2,1-3H3,(H2,26,28,30)
InChIKeyVQKFFRNIIRUXRA-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.62
Rot. Bonds5

About 1-(2,4-dimethylphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea

1-(2,4-dimethylphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea (PubChem CID 50825281) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea
PubChem CID50825281
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name1-(2,4-dimethylphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c(C)c1
InChIInChI=1S/C25H26N4O/c1-17-8-14-21(18(2)16-17)28-25(30)26-20-12-9-19(10-13-20)11-15-24-27-22-6-4-5-7-23(22)29(24)3/h4-10,12-14,16H,11,15H2,1-3H3,(H2,26,28,30)
InChIKeyVQKFFRNIIRUXRA-UHFFFAOYSA-N
XLogP5.62
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea (CID 50825281) is 1-(2,4-dimethylphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea?
The InChIKey is VQKFFRNIIRUXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-17-8-14-21(18(2)16-17)28-25(30)26-20-12-9-19(10-13-20)11-15-24-27-22-6-4-5-7-23(22)29(24)3/h4-10,12-14,16H,11,15H2,1-3H3,(H2,26,28,30).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea?
1-(2,4-dimethylphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea has a molecular weight of 398.51 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]urea is sourced from PubChem (CID 50825281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).