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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).