2-[[2-butyl-3-(3-methoxycarbonyl-2-methylphenyl)imidazol-4-yl]methylamino]benzoic acid

C24H27N3O4 — CID 174335207

IUPAC2-[[2-butyl-3-(3-methoxycarbonyl-2-methylphenyl)imidazol-4-yl]methylamino]benzoic acid
SMILESCCCCc1ncc(CNc2ccccc2C(=O)O)n1-c1cccc(C(=O)OC)c1C
InChIInChI=1S/C24H27N3O4/c1-4-5-13-22-26-15-17(14-25-20-11-7-6-9-19(20)23(28)29)27(22)21-12-8-10-18(16(21)2)24(30)31-3/h6-12,15,25H,4-5,13-14H2,1-3H3,(H,28,29)
InChIKeyLBDGWKFMPVBDRF-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.62
Rot. Bonds9

About 2-[[2-butyl-3-(3-methoxycarbonyl-2-methylphenyl)imidazol-4-yl]methylamino]benzoic acid

2-[[2-butyl-3-(3-methoxycarbonyl-2-methylphenyl)imidazol-4-yl]methylamino]benzoic acid (PubChem CID 174335207) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[[2-butyl-3-(3-methoxycarbonyl-2-methylphenyl)imidazol-4-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[2-butyl-3-(3-methoxycarbonyl-2-methylphenyl)imidazol-4-yl]methylamino]benzoic acid
PubChem CID174335207
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-[[2-butyl-3-(3-methoxycarbonyl-2-methylphenyl)imidazol-4-yl]methylamino]benzoic acid
SMILESCCCCc1ncc(CNc2ccccc2C(=O)O)n1-c1cccc(C(=O)OC)c1C
InChIInChI=1S/C24H27N3O4/c1-4-5-13-22-26-15-17(14-25-20-11-7-6-9-19(20)23(28)29)27(22)21-12-8-10-18(16(21)2)24(30)31-3/h6-12,15,25H,4-5,13-14H2,1-3H3,(H,28,29)
InChIKeyLBDGWKFMPVBDRF-UHFFFAOYSA-N
XLogP4.62
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-butyl-3-(3-methoxycarbonyl-2-methylphenyl)imidazol-4-yl]methylamino]benzoic acid with MolForge

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Related Compounds

2-[[2-butyl-3-[4-(2-methoxy-2-oxoethyl)phenyl]imidazol-4-yl]methylamino]benzoic acid
CID 174323147
benzyl 4-[2-butyl-5-[[2-(cyclopropylmethoxycarbonyl)anilino]methyl]imidazol-1-yl]-3-methylbenzoate
CID 174363691
methyl 4-[2-butyl-4-iodo-5-[(2-methoxycarbonylanilino)methyl]imidazol-1-yl]-3-methylbenzoate
CID 174363693
methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate
CID 66411733
2-[[3-[[4-[(2-azidophenyl)sulfonylcarbamoyl]phenyl]methyl]-2-butylimidazol-4-yl]methylamino]benzoic acid
CID 10603443
methyl 3-[(5-hydroxy-2-pyridinyl)methylamino]-2-methylbenzoate
CID 79782982
2-(tetradecylamino)benzoic acid
CID 15090293
5-ethyl-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82361151
2-[(1-methylpyrrol-2-yl)methylamino]benzoic acid
CID 60756055
methyl 2-methyl-3-(pyridin-4-ylmethylamino)benzoate
CID 43714414
butyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid
CID 159176473
methyl 2-[(2-butylphenyl)sulfamoyl]benzoate
CID 54336773

Frequently Asked Questions

What is the IUPAC name of 2-[[2-butyl-3-(3-methoxycarbonyl-2-methylphenyl)imidazol-4-yl]methylamino]benzoic acid?
The IUPAC name of 2-[[2-butyl-3-(3-methoxycarbonyl-2-methylphenyl)imidazol-4-yl]methylamino]benzoic acid (CID 174335207) is 2-[[2-butyl-3-(3-methoxycarbonyl-2-methylphenyl)imidazol-4-yl]methylamino]benzoic acid.
What is the SMILES notation for 2-[[2-butyl-3-(3-methoxycarbonyl-2-methylphenyl)imidazol-4-yl]methylamino]benzoic acid?
The canonical SMILES for 2-[[2-butyl-3-(3-methoxycarbonyl-2-methylphenyl)imidazol-4-yl]methylamino]benzoic acid is CCCCc1ncc(CNc2ccccc2C(=O)O)n1-c1cccc(C(=O)OC)c1C.
What is the InChIKey of 2-[[2-butyl-3-(3-methoxycarbonyl-2-methylphenyl)imidazol-4-yl]methylamino]benzoic acid?
The InChIKey is LBDGWKFMPVBDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-4-5-13-22-26-15-17(14-25-20-11-7-6-9-19(20)23(28)29)27(22)21-12-8-10-18(16(21)2)24(30)31-3/h6-12,15,25H,4-5,13-14H2,1-3H3,(H,28,29).
What are the key properties of 2-[[2-butyl-3-(3-methoxycarbonyl-2-methylphenyl)imidazol-4-yl]methylamino]benzoic acid?
2-[[2-butyl-3-(3-methoxycarbonyl-2-methylphenyl)imidazol-4-yl]methylamino]benzoic acid has a molecular weight of 421.50 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-butyl-3-(3-methoxycarbonyl-2-methylphenyl)imidazol-4-yl]methylamino]benzoic acid is sourced from PubChem (CID 174335207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).