benzyl 4-[2-butyl-5-[[2-(cyclopropylmethoxycarbonyl)anilino]methyl]imidazol-1-yl]-3-methylbenzoate

C34H37N3O4 — CID 174363691

IUPACbenzyl 4-[2-butyl-5-[[2-(cyclopropylmethoxycarbonyl)anilino]methyl]imidazol-1-yl]-3-methylbenzoate
SMILESCCCCc1ncc(CNc2ccccc2C(=O)OCC2CC2)n1-c1ccc(C(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C34H37N3O4/c1-3-4-14-32-36-21-28(20-35-30-13-9-8-12-29(30)34(39)41-23-26-15-16-26)37(32)31-18-17-27(19-24(31)2)33(38)40-22-25-10-6-5-7-11-25/h5-13,17-19,21,26,35H,3-4,14-16,20,22-23H2,1-2H3
InChIKeyRSDHOANGRCOQHI-UHFFFAOYSA-N
MW551.69 g/mol
LogP7.06
Rot. Bonds13

About benzyl 4-[2-butyl-5-[[2-(cyclopropylmethoxycarbonyl)anilino]methyl]imidazol-1-yl]-3-methylbenzoate

benzyl 4-[2-butyl-5-[[2-(cyclopropylmethoxycarbonyl)anilino]methyl]imidazol-1-yl]-3-methylbenzoate (PubChem CID 174363691) has the molecular formula C34H37N3O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is benzyl 4-[2-butyl-5-[[2-(cyclopropylmethoxycarbonyl)anilino]methyl]imidazol-1-yl]-3-methylbenzoate.

Molecular Properties

Compound Namebenzyl 4-[2-butyl-5-[[2-(cyclopropylmethoxycarbonyl)anilino]methyl]imidazol-1-yl]-3-methylbenzoate
PubChem CID174363691
Molecular FormulaC34H37N3O4
Molecular Weight551.69 g/mol
Exact Mass551.28
IUPAC Namebenzyl 4-[2-butyl-5-[[2-(cyclopropylmethoxycarbonyl)anilino]methyl]imidazol-1-yl]-3-methylbenzoate
SMILESCCCCc1ncc(CNc2ccccc2C(=O)OCC2CC2)n1-c1ccc(C(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C34H37N3O4/c1-3-4-14-32-36-21-28(20-35-30-13-9-8-12-29(30)34(39)41-23-26-15-16-26)37(32)31-18-17-27(19-24(31)2)33(38)40-22-25-10-6-5-7-11-25/h5-13,17-19,21,26,35H,3-4,14-16,20,22-23H2,1-2H3
InChIKeyRSDHOANGRCOQHI-UHFFFAOYSA-N
XLogP7.06
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-butyl-3-(3-methoxycarbonyl-2-methylphenyl)imidazol-4-yl]methylamino]benzoic acid
CID 174335207
methyl 4-[2-butyl-4-iodo-5-[(2-methoxycarbonylanilino)methyl]imidazol-1-yl]-3-methylbenzoate
CID 174363693
2-[[2-butyl-3-[4-(2-methoxy-2-oxoethyl)phenyl]imidazol-4-yl]methylamino]benzoic acid
CID 174323147
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
CID 18407926
ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate
CID 71745064
ethyl 2-[(3-cyclopropylimidazol-4-yl)methylamino]benzoate
CID 66164081
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
butyl 2-(cyclopentylmethylcarbamoylamino)benzoate
CID 108902547
benzyl 2-[(2-amino-2-oxoethyl)amino]benzoate
CID 19104093
ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-butyl-5-[[2-(cyclopropylmethoxycarbonyl)anilino]methyl]imidazol-1-yl]-3-methylbenzoate?
The IUPAC name of benzyl 4-[2-butyl-5-[[2-(cyclopropylmethoxycarbonyl)anilino]methyl]imidazol-1-yl]-3-methylbenzoate (CID 174363691) is benzyl 4-[2-butyl-5-[[2-(cyclopropylmethoxycarbonyl)anilino]methyl]imidazol-1-yl]-3-methylbenzoate.
What is the SMILES notation for benzyl 4-[2-butyl-5-[[2-(cyclopropylmethoxycarbonyl)anilino]methyl]imidazol-1-yl]-3-methylbenzoate?
The canonical SMILES for benzyl 4-[2-butyl-5-[[2-(cyclopropylmethoxycarbonyl)anilino]methyl]imidazol-1-yl]-3-methylbenzoate is CCCCc1ncc(CNc2ccccc2C(=O)OCC2CC2)n1-c1ccc(C(=O)OCc2ccccc2)cc1C.
What is the InChIKey of benzyl 4-[2-butyl-5-[[2-(cyclopropylmethoxycarbonyl)anilino]methyl]imidazol-1-yl]-3-methylbenzoate?
The InChIKey is RSDHOANGRCOQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4/c1-3-4-14-32-36-21-28(20-35-30-13-9-8-12-29(30)34(39)41-23-26-15-16-26)37(32)31-18-17-27(19-24(31)2)33(38)40-22-25-10-6-5-7-11-25/h5-13,17-19,21,26,35H,3-4,14-16,20,22-23H2,1-2H3.
What are the key properties of benzyl 4-[2-butyl-5-[[2-(cyclopropylmethoxycarbonyl)anilino]methyl]imidazol-1-yl]-3-methylbenzoate?
benzyl 4-[2-butyl-5-[[2-(cyclopropylmethoxycarbonyl)anilino]methyl]imidazol-1-yl]-3-methylbenzoate has a molecular weight of 551.69 g/mol, XLogP of 7.06, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-butyl-5-[[2-(cyclopropylmethoxycarbonyl)anilino]methyl]imidazol-1-yl]-3-methylbenzoate is sourced from PubChem (CID 174363691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).