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

C21H17BrN4O2 — CID 11305158

IUPAC1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-bromo-4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br
InChIInChI=1S/C21H17BrN4O2/c1-28-19-11-10-15(12-16(19)22)24-21(27)23-14-8-6-13(7-9-14)20-25-17-4-2-3-5-18(17)26-20/h2-12H,1H3,(H,25,26)(H2,23,24,27)
InChIKeyJMGLWPJREYTEQH-UHFFFAOYSA-N
MW437.30 g/mol
LogP5.64
Rot. Bonds4

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

1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-bromo-4-methoxyphenyl)urea (PubChem CID 11305158) has the molecular formula C21H17BrN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-bromo-4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-bromo-4-methoxyphenyl)urea
PubChem CID11305158
Molecular FormulaC21H17BrN4O2
Molecular Weight437.30 g/mol
Exact Mass436.05
IUPAC Name1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-bromo-4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br
InChIInChI=1S/C21H17BrN4O2/c1-28-19-11-10-15(12-16(19)22)24-21(27)23-14-8-6-13(7-9-14)20-25-17-4-2-3-5-18(17)26-20/h2-12H,1H3,(H,25,26)(H2,23,24,27)
InChIKeyJMGLWPJREYTEQH-UHFFFAOYSA-N
XLogP5.64
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.30
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-bromo-4-methoxyphenyl)urea?
The IUPAC name of 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-bromo-4-methoxyphenyl)urea (CID 11305158) is 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-bromo-4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-bromo-4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-bromo-4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-bromo-4-methoxyphenyl)urea?
The InChIKey is JMGLWPJREYTEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2/c1-28-19-11-10-15(12-16(19)22)24-21(27)23-14-8-6-13(7-9-14)20-25-17-4-2-3-5-18(17)26-20/h2-12H,1H3,(H,25,26)(H2,23,24,27).
What are the key properties of 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-bromo-4-methoxyphenyl)urea?
1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-bromo-4-methoxyphenyl)urea has a molecular weight of 437.30 g/mol, XLogP of 5.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-bromo-4-methoxyphenyl)urea is sourced from PubChem (CID 11305158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).