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

C27H22N4O2 — CID 44525386

IUPAC1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C27H22N4O2/c1-33-25-12-5-4-11-24(25)31-27(32)28-21-15-13-18(14-16-21)19-7-6-8-20(17-19)26-29-22-9-2-3-10-23(22)30-26/h2-17H,1H3,(H,29,30)(H2,28,31,32)
InChIKeyUOBDLOGWDWIHIJ-UHFFFAOYSA-N
MW434.50 g/mol
LogP6.55
Rot. Bonds5

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

1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-3-(2-methoxyphenyl)urea (PubChem CID 44525386) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-3-(2-methoxyphenyl)urea
PubChem CID44525386
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C27H22N4O2/c1-33-25-12-5-4-11-24(25)31-27(32)28-21-15-13-18(14-16-21)19-7-6-8-20(17-19)26-29-22-9-2-3-10-23(22)30-26/h2-17H,1H3,(H,29,30)(H2,28,31,32)
InChIKeyUOBDLOGWDWIHIJ-UHFFFAOYSA-N
XLogP6.55
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-3-(2-methoxyphenyl)urea (CID 44525386) is 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)Nc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1.
What is the InChIKey of 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-3-(2-methoxyphenyl)urea?
The InChIKey is UOBDLOGWDWIHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2/c1-33-25-12-5-4-11-24(25)31-27(32)28-21-15-13-18(14-16-21)19-7-6-8-20(17-19)26-29-22-9-2-3-10-23(22)30-26/h2-17H,1H3,(H,29,30)(H2,28,31,32).
What are the key properties of 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-3-(2-methoxyphenyl)urea?
1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-3-(2-methoxyphenyl)urea has a molecular weight of 434.50 g/mol, XLogP of 6.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 44525386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).