methyl 4-[[(3,5-difluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-2-(2-methylphenyl)benzoate

C29H29F2N3O2 — CID 20624280

IUPACmethyl 4-[[(3,5-difluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CN(CCCn2ccnc2)Cc2cc(F)cc(F)c2)cc1-c1ccccc1C
InChIInChI=1S/C29H29F2N3O2/c1-21-6-3-4-7-26(21)28-16-22(8-9-27(28)29(35)36-2)18-34(12-5-11-33-13-10-32-20-33)19-23-14-24(30)17-25(31)15-23/h3-4,6-10,13-17,20H,5,11-12,18-19H2,1-2H3
InChIKeyPMCLWABOPWPDLU-UHFFFAOYSA-N
MW489.57 g/mol
LogP6.02
Rot. Bonds10

About methyl 4-[[(3,5-difluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-2-(2-methylphenyl)benzoate

methyl 4-[[(3,5-difluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-2-(2-methylphenyl)benzoate (PubChem CID 20624280) has the molecular formula C29H29F2N3O2 and a molecular weight of 489.57 g/mol. Its IUPAC name is methyl 4-[[(3,5-difluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3,5-difluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-2-(2-methylphenyl)benzoate
PubChem CID20624280
Molecular FormulaC29H29F2N3O2
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Namemethyl 4-[[(3,5-difluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CN(CCCn2ccnc2)Cc2cc(F)cc(F)c2)cc1-c1ccccc1C
InChIInChI=1S/C29H29F2N3O2/c1-21-6-3-4-7-26(21)28-16-22(8-9-27(28)29(35)36-2)18-34(12-5-11-33-13-10-32-20-33)19-23-14-24(30)17-25(31)15-23/h3-4,6-10,13-17,20H,5,11-12,18-19H2,1-2H3
InChIKeyPMCLWABOPWPDLU-UHFFFAOYSA-N
XLogP6.02
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(3,5-difluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-2-(2-methylphenyl)benzoate with MolForge

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Related Compounds

methyl 4-((2-(1-benzoyl-4-phenylpiperidin-4-yl)-1H-imidazol-1-yl)methyl)benzoate
CID 10227615
ethyl 4-(1-(4-(methoxycarbonyl)benzyl)-1H-imidazol-2-yl)-4-phenylpiperidine-1-carboxylate
CID 10297473
4-[6-(2-Dimethylamino-1-imidazol-1-yl-propyl)-naphthalen-2-yloxymethyl]-benzoic acid methyl ester
CID 11495962
6-Imidazol-1-ylmethyl-naphthalene-2-carboxylic acid
CID 13663104
6-Imidazol-1-ylmethyl-5-methyl-naphthalene-1-carboxylic acid
CID 44289779
6-Imidazol-1-ylmethyl-naphthalene-1-carboxylic acid
CID 44289893
methyl 3-((2-(1-benzoyl-4-phenylpiperidin-4-yl)-1H-imidazol-1-yl)methyl)benzoate
CID 44432583
(2-Imidazol-1-yl-1-phenyl-ethyl) 4-phenylbenzoate
CID 57379485
[1-(4-Fluorophenyl)-2-imidazol-1-yl-ethyl] 4-phenylbenzoate
CID 57379486
Methyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate
CID 71600958
[(1S)-2-imidazol-1-yl-1-phenylethyl] 4-phenylbenzoate
CID 71816534
[(1R)-2-imidazol-1-yl-1-phenylethyl] 4-phenylbenzoate
CID 73353438

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3,5-difluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[[(3,5-difluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-2-(2-methylphenyl)benzoate (CID 20624280) is methyl 4-[[(3,5-difluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[[(3,5-difluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[[(3,5-difluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(CN(CCCn2ccnc2)Cc2cc(F)cc(F)c2)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-[[(3,5-difluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-2-(2-methylphenyl)benzoate?
The InChIKey is PMCLWABOPWPDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O2/c1-21-6-3-4-7-26(21)28-16-22(8-9-27(28)29(35)36-2)18-34(12-5-11-33-13-10-32-20-33)19-23-14-24(30)17-25(31)15-23/h3-4,6-10,13-17,20H,5,11-12,18-19H2,1-2H3.
What are the key properties of methyl 4-[[(3,5-difluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-2-(2-methylphenyl)benzoate?
methyl 4-[[(3,5-difluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-2-(2-methylphenyl)benzoate has a molecular weight of 489.57 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3,5-difluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 20624280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).