1-(4-methoxyphenyl)-3-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea

C28H24N4O2 — CID 44525425

IUPAC1-(4-methoxyphenyl)-3-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3cccc(-c4nc5c(C)cccc5[nH]4)c3)cc2)cc1
InChIInChI=1S/C28H24N4O2/c1-18-5-3-8-25-26(18)32-27(31-25)21-7-4-6-20(17-21)19-9-11-22(12-10-19)29-28(33)30-23-13-15-24(34-2)16-14-23/h3-17H,1-2H3,(H,31,32)(H2,29,30,33)
InChIKeyUJFAYLOVUGYHMY-UHFFFAOYSA-N
MW448.53 g/mol
LogP6.86
Rot. Bonds5

About 1-(4-methoxyphenyl)-3-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea

1-(4-methoxyphenyl)-3-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea (PubChem CID 44525425) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea
PubChem CID44525425
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Name1-(4-methoxyphenyl)-3-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3cccc(-c4nc5c(C)cccc5[nH]4)c3)cc2)cc1
InChIInChI=1S/C28H24N4O2/c1-18-5-3-8-25-26(18)32-27(31-25)21-7-4-6-20(17-21)19-9-11-22(12-10-19)29-28(33)30-23-13-15-24(34-2)16-14-23/h3-17H,1-2H3,(H,31,32)(H2,29,30,33)
InChIKeyUJFAYLOVUGYHMY-UHFFFAOYSA-N
XLogP6.86
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea (CID 44525425) is 1-(4-methoxyphenyl)-3-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea is COc1ccc(NC(=O)Nc2ccc(-c3cccc(-c4nc5c(C)cccc5[nH]4)c3)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea?
The InChIKey is UJFAYLOVUGYHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c1-18-5-3-8-25-26(18)32-27(31-25)21-7-4-6-20(17-21)19-9-11-22(12-10-19)29-28(33)30-23-13-15-24(34-2)16-14-23/h3-17H,1-2H3,(H,31,32)(H2,29,30,33).
What are the key properties of 1-(4-methoxyphenyl)-3-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea?
1-(4-methoxyphenyl)-3-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea has a molecular weight of 448.53 g/mol, XLogP of 6.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea is sourced from PubChem (CID 44525425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).