methyl 4-[[[1-[3-butyl-2-(2-methylphenyl)-5-phenylimidazol-4-yl]-4-methylpentan-2-yl]amino]methyl]benzoate

C35H43N3O2 — CID 66757125

IUPACmethyl 4-[[[1-[3-butyl-2-(2-methylphenyl)-5-phenylimidazol-4-yl]-4-methylpentan-2-yl]amino]methyl]benzoate
SMILESCCCCn1c(-c2ccccc2C)nc(-c2ccccc2)c1CC(CC(C)C)NCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C35H43N3O2/c1-6-7-21-38-32(23-30(22-25(2)3)36-24-27-17-19-29(20-18-27)35(39)40-5)33(28-14-9-8-10-15-28)37-34(38)31-16-12-11-13-26(31)4/h8-20,25,30,36H,6-7,21-24H2,1-5H3
InChIKeyZFXBYQBLRZPLLZ-UHFFFAOYSA-N
MW537.75 g/mol
LogP7.86
Rot. Bonds13

About methyl 4-[[[1-[3-butyl-2-(2-methylphenyl)-5-phenylimidazol-4-yl]-4-methylpentan-2-yl]amino]methyl]benzoate

methyl 4-[[[1-[3-butyl-2-(2-methylphenyl)-5-phenylimidazol-4-yl]-4-methylpentan-2-yl]amino]methyl]benzoate (PubChem CID 66757125) has the molecular formula C35H43N3O2 and a molecular weight of 537.75 g/mol. Its IUPAC name is methyl 4-[[[1-[3-butyl-2-(2-methylphenyl)-5-phenylimidazol-4-yl]-4-methylpentan-2-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-[3-butyl-2-(2-methylphenyl)-5-phenylimidazol-4-yl]-4-methylpentan-2-yl]amino]methyl]benzoate
PubChem CID66757125
Molecular FormulaC35H43N3O2
Molecular Weight537.75 g/mol
Exact Mass537.34
IUPAC Namemethyl 4-[[[1-[3-butyl-2-(2-methylphenyl)-5-phenylimidazol-4-yl]-4-methylpentan-2-yl]amino]methyl]benzoate
SMILESCCCCn1c(-c2ccccc2C)nc(-c2ccccc2)c1CC(CC(C)C)NCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C35H43N3O2/c1-6-7-21-38-32(23-30(22-25(2)3)36-24-27-17-19-29(20-18-27)35(39)40-5)33(28-14-9-8-10-15-28)37-34(38)31-16-12-11-13-26(31)4/h8-20,25,30,36H,6-7,21-24H2,1-5H3
InChIKeyZFXBYQBLRZPLLZ-UHFFFAOYSA-N
XLogP7.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[1-[3-butyl-2-(2-methylphenyl)-5-phenylimidazol-4-yl]-4-methylpentan-2-yl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]-5-methoxybenzoate
CID 91254611
4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(3-methylbut-2-enyl)amino]methyl]benzoic acid
CID 18437887
methyl 4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate
CID 18438220
4-[[1-[3-butyl-2-(2-methoxyphenyl)-5-phenylimidazol-4-yl]pentylamino]methyl]phenol
CID 90972990
methyl 2-amino-4-[[1-(3-butyl-2,5-diphenylimidazol-4-yl)pentylamino]methyl]benzoate
CID 69326649
methyl 1-butyl-5-[(dimethylamino)methyl]-2-phenylimidazole-4-carboxylate
CID 58817975
methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217272
4-(3-butyl-2,5-diphenylimidazol-4-yl)butanamide
CID 141076541
4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoic acid
CID 87784647
1-[4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone
CID 18437757
methyl 4-[[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]methyl]benzoate
CID 43750662
methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate
CID 67146155

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-[3-butyl-2-(2-methylphenyl)-5-phenylimidazol-4-yl]-4-methylpentan-2-yl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-[3-butyl-2-(2-methylphenyl)-5-phenylimidazol-4-yl]-4-methylpentan-2-yl]amino]methyl]benzoate (CID 66757125) is methyl 4-[[[1-[3-butyl-2-(2-methylphenyl)-5-phenylimidazol-4-yl]-4-methylpentan-2-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-[3-butyl-2-(2-methylphenyl)-5-phenylimidazol-4-yl]-4-methylpentan-2-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-[3-butyl-2-(2-methylphenyl)-5-phenylimidazol-4-yl]-4-methylpentan-2-yl]amino]methyl]benzoate is CCCCn1c(-c2ccccc2C)nc(-c2ccccc2)c1CC(CC(C)C)NCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[[1-[3-butyl-2-(2-methylphenyl)-5-phenylimidazol-4-yl]-4-methylpentan-2-yl]amino]methyl]benzoate?
The InChIKey is ZFXBYQBLRZPLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O2/c1-6-7-21-38-32(23-30(22-25(2)3)36-24-27-17-19-29(20-18-27)35(39)40-5)33(28-14-9-8-10-15-28)37-34(38)31-16-12-11-13-26(31)4/h8-20,25,30,36H,6-7,21-24H2,1-5H3.
What are the key properties of methyl 4-[[[1-[3-butyl-2-(2-methylphenyl)-5-phenylimidazol-4-yl]-4-methylpentan-2-yl]amino]methyl]benzoate?
methyl 4-[[[1-[3-butyl-2-(2-methylphenyl)-5-phenylimidazol-4-yl]-4-methylpentan-2-yl]amino]methyl]benzoate has a molecular weight of 537.75 g/mol, XLogP of 7.86, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-[3-butyl-2-(2-methylphenyl)-5-phenylimidazol-4-yl]-4-methylpentan-2-yl]amino]methyl]benzoate is sourced from PubChem (CID 66757125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).