1-(4-bromo-3-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea

C23H21BrN4O3 — CID 50797464

IUPAC1-(4-bromo-3-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
SMILESCc1cc(NC(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)ccc1Br
InChIInChI=1S/C23H21BrN4O3/c1-14-11-15(9-10-17(14)24)25-22(29)26-18-12-19-20(28(3)23(30)27(19)2)13-21(18)31-16-7-5-4-6-8-16/h4-13H,1-3H3,(H2,25,26,29)
InChIKeyJUAWUVGLTWGSQH-UHFFFAOYSA-N
MW481.35 g/mol
LogP5.38
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea

1-(4-bromo-3-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea (PubChem CID 50797464) has the molecular formula C23H21BrN4O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
PubChem CID50797464
Molecular FormulaC23H21BrN4O3
Molecular Weight481.35 g/mol
Exact Mass480.08
IUPAC Name1-(4-bromo-3-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
SMILESCc1cc(NC(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)ccc1Br
InChIInChI=1S/C23H21BrN4O3/c1-14-11-15(9-10-17(14)24)25-22(29)26-18-12-19-20(28(3)23(30)27(19)2)13-21(18)31-16-7-5-4-6-8-16/h4-13H,1-3H3,(H2,25,26,29)
InChIKeyJUAWUVGLTWGSQH-UHFFFAOYSA-N
XLogP5.38
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-acetylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
CID 50797454
1-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
CID 50797513
1-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 50797457
1-benzyl-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
CID 50797574
2-[(4-bromo-3-methylphenyl)carbamoylamino]benzoic acid
CID 63548637
1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea
CID 139171111
4-tert-butyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)benzamide
CID 50793171
N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-3-methylbenzamide
CID 50793143
ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate
CID 178164704
1-(4-bromo-3-methylphenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813156
N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide
CID 50796868
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(2-ethylphenyl)urea
CID 56790026

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea (CID 50797464) is 1-(4-bromo-3-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea is Cc1cc(NC(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea?
The InChIKey is JUAWUVGLTWGSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O3/c1-14-11-15(9-10-17(14)24)25-22(29)26-18-12-19-20(28(3)23(30)27(19)2)13-21(18)31-16-7-5-4-6-8-16/h4-13H,1-3H3,(H2,25,26,29).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea?
1-(4-bromo-3-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea has a molecular weight of 481.35 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea is sourced from PubChem (CID 50797464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).