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

C23H21ClN4O3 — CID 50797513

IUPAC1-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
SMILESCc1ccc(Cl)cc1NC(=O)Nc1cc2c(cc1Oc1ccccc1)n(C)c(=O)n2C
InChIInChI=1S/C23H21ClN4O3/c1-14-9-10-15(24)11-17(14)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)
InChIKeyVWZJKJGZSORCMB-UHFFFAOYSA-N
MW436.90 g/mol
LogP5.28
Rot. Bonds4

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

1-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea (PubChem CID 50797513) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
PubChem CID50797513
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name1-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
SMILESCc1ccc(Cl)cc1NC(=O)Nc1cc2c(cc1Oc1ccccc1)n(C)c(=O)n2C
InChIInChI=1S/C23H21ClN4O3/c1-14-9-10-15(24)11-17(14)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)
InChIKeyVWZJKJGZSORCMB-UHFFFAOYSA-N
XLogP5.28
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
CID 50797464
1-benzyl-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
CID 50797574
1-(3-acetylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
CID 50797454
1-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 50797457
N-(5-chloro-2-phenoxyphenyl)benzamide
CID 956230
N-(5-chloro-2-phenoxyphenyl)-4-methylbenzamide
CID 956260
1-(5-chloro-2-phenoxyphenyl)-3-propylurea
CID 100748519
4-tert-butyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)benzamide
CID 50793171
N-(5-chloro-2-methylphenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide
CID 110772315
N-(5-chloro-2-phenoxyphenyl)-2,5-dimethylbenzamide
CID 100657509
N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-3-methylbenzamide
CID 50793143
N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 50796897

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea (CID 50797513) is 1-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea is Cc1ccc(Cl)cc1NC(=O)Nc1cc2c(cc1Oc1ccccc1)n(C)c(=O)n2C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea?
The InChIKey is VWZJKJGZSORCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-14-9-10-15(24)11-17(14)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-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea?
1-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea has a molecular weight of 436.90 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea is sourced from PubChem (CID 50797513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).