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

C28H24N4O2 — CID 44525384

IUPAC1-(2-methoxyphenyl)-3-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea
SMILESCOc1ccccc1NC(=O)Nc1cccc(-c2cccc(-c3nc4c(C)cccc4[nH]3)c2)c1
InChIInChI=1S/C28H24N4O2/c1-18-8-5-14-24-26(18)32-27(30-24)21-11-6-9-19(16-21)20-10-7-12-22(17-20)29-28(33)31-23-13-3-4-15-25(23)34-2/h3-17H,1-2H3,(H,30,32)(H2,29,31,33)
InChIKeyHJTYNYIUBRUVKW-UHFFFAOYSA-N
MW448.53 g/mol
LogP6.86
Rot. Bonds5

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

1-(2-methoxyphenyl)-3-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea (PubChem CID 44525384) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea
PubChem CID44525384
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Name1-(2-methoxyphenyl)-3-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea
SMILESCOc1ccccc1NC(=O)Nc1cccc(-c2cccc(-c3nc4c(C)cccc4[nH]3)c2)c1
InChIInChI=1S/C28H24N4O2/c1-18-8-5-14-24-26(18)32-27(30-24)21-11-6-9-19(16-21)20-10-7-12-22(17-20)29-28(33)31-23-13-3-4-15-25(23)34-2/h3-17H,1-2H3,(H,30,32)(H2,29,31,33)
InChIKeyHJTYNYIUBRUVKW-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-(2-methoxyphenyl)-3-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea (CID 44525384) is 1-(2-methoxyphenyl)-3-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea is COc1ccccc1NC(=O)Nc1cccc(-c2cccc(-c3nc4c(C)cccc4[nH]3)c2)c1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea?
The InChIKey is HJTYNYIUBRUVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c1-18-8-5-14-24-26(18)32-27(30-24)21-11-6-9-19(16-21)20-10-7-12-22(17-20)29-28(33)31-23-13-3-4-15-25(23)34-2/h3-17H,1-2H3,(H,30,32)(H2,29,31,33).
What are the key properties of 1-(2-methoxyphenyl)-3-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea?
1-(2-methoxyphenyl)-3-[3-[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-(2-methoxyphenyl)-3-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]urea is sourced from PubChem (CID 44525384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).