[2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid

C21H19ClN4O5 — CID 175858021

IUPAC[2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid
SMILESCOC(=O)c1cn(C)c(C(=O)Nc2cccc(-c3cccc(NC(=O)O)c3Cl)c2C)n1
InChIInChI=1S/C21H19ClN4O5/c1-11-12(13-7-5-9-15(17(13)22)25-21(29)30)6-4-8-14(11)24-19(27)18-23-16(10-26(18)2)20(28)31-3/h4-10,25H,1-3H3,(H,24,27)(H,29,30)
InChIKeyRCSTUCIGRAIGRT-UHFFFAOYSA-N
MW442.86 g/mol
LogP4.18
Rot. Bonds5

About [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid

[2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid (PubChem CID 175858021) has the molecular formula C21H19ClN4O5 and a molecular weight of 442.86 g/mol. Its IUPAC name is [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid
PubChem CID175858021
Molecular FormulaC21H19ClN4O5
Molecular Weight442.86 g/mol
Exact Mass442.10
IUPAC Name[2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid
SMILESCOC(=O)c1cn(C)c(C(=O)Nc2cccc(-c3cccc(NC(=O)O)c3Cl)c2C)n1
InChIInChI=1S/C21H19ClN4O5/c1-11-12(13-7-5-9-15(17(13)22)25-21(29)30)6-4-8-14(11)24-19(27)18-23-16(10-26(18)2)20(28)31-3/h4-10,25H,1-3H3,(H,24,27)(H,29,30)
InChIKeyRCSTUCIGRAIGRT-UHFFFAOYSA-N
XLogP4.18
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-[(2-methyl-3-phenylphenyl)carbamoyl]pyridazine-3-carboxylate
CID 129240369
2-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]acetic acid
CID 135146602
N-[3-[2-chloro-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 135165143
N-[2-chloro-3-[3-[[5-formyl-4-(methoxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 172702696
N-[3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 135146551
N-[2-chloro-3-[3-[[5-(hydroxymethyl)-4-(methoxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-5-ethyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 175976329
N-[2-chloro-3-[3-[[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-5-ethyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 135165277
N-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-4-ethyl-1-methyl-5-propylimidazole-2-carboxamide
CID 142388609
N-[2-chloro-3-[3-[[5-(2,3-dihydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 135146552
4-[[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid
CID 135146540
N-[2-chloro-3-[3-[[5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 165147565
N-[2-chloro-3-[3-[(5-cyclopentyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-methylphenyl]phenyl]-5-(2-cyclohexylethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 175763833

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid?
The IUPAC name of [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid (CID 175858021) is [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid.
What is the SMILES notation for [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid?
The canonical SMILES for [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid is COC(=O)c1cn(C)c(C(=O)Nc2cccc(-c3cccc(NC(=O)O)c3Cl)c2C)n1.
What is the InChIKey of [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid?
The InChIKey is RCSTUCIGRAIGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5/c1-11-12(13-7-5-9-15(17(13)22)25-21(29)30)6-4-8-14(11)24-19(27)18-23-16(10-26(18)2)20(28)31-3/h4-10,25H,1-3H3,(H,24,27)(H,29,30).
What are the key properties of [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid?
[2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid has a molecular weight of 442.86 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid is sourced from PubChem (CID 175858021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).