methyl 4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-phenylbenzoate

C24H31NO2 — CID 20699859

IUPACmethyl 4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-phenylbenzoate
SMILESCOC(=O)c1ccc(CN(C)CCC2CCCCC2)cc1-c1ccccc1
InChIInChI=1S/C24H31NO2/c1-25(16-15-19-9-5-3-6-10-19)18-20-13-14-22(24(26)27-2)23(17-20)21-11-7-4-8-12-21/h4,7-8,11-14,17,19H,3,5-6,9-10,15-16,18H2,1-2H3
InChIKeyLILZJOYYCDBAJA-UHFFFAOYSA-N
MW365.52 g/mol
LogP5.54
Rot. Bonds7

About methyl 4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-phenylbenzoate

methyl 4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-phenylbenzoate (PubChem CID 20699859) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is methyl 4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-phenylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-phenylbenzoate
PubChem CID20699859
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Namemethyl 4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-phenylbenzoate
SMILESCOC(=O)c1ccc(CN(C)CCC2CCCCC2)cc1-c1ccccc1
InChIInChI=1S/C24H31NO2/c1-25(16-15-19-9-5-3-6-10-19)18-20-13-14-22(24(26)27-2)23(17-20)21-11-7-4-8-12-21/h4,7-8,11-14,17,19H,3,5-6,9-10,15-16,18H2,1-2H3
InChIKeyLILZJOYYCDBAJA-UHFFFAOYSA-N
XLogP5.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

lithium 2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-methoxypentanoate
CID 20699199
methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 160865524
5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid
CID 18361146
5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid
CID 18361442
methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate
CID 20699904
methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749430
methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate
CID 20649177
methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate
CID 90897332
methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949039
methyl 6-phenyl-2,3-dihydro-1H-indene-5-carboxylate
CID 132566202
methyl 2-phenyl-4-sulfanylbenzoate
CID 54364019
methyl 4-amino-2-phenylbenzoate
CID 15406988

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-phenylbenzoate?
The IUPAC name of methyl 4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-phenylbenzoate (CID 20699859) is methyl 4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-phenylbenzoate.
What is the SMILES notation for methyl 4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-phenylbenzoate?
The canonical SMILES for methyl 4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-phenylbenzoate is COC(=O)c1ccc(CN(C)CCC2CCCCC2)cc1-c1ccccc1.
What is the InChIKey of methyl 4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-phenylbenzoate?
The InChIKey is LILZJOYYCDBAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2/c1-25(16-15-19-9-5-3-6-10-19)18-20-13-14-22(24(26)27-2)23(17-20)21-11-7-4-8-12-21/h4,7-8,11-14,17,19H,3,5-6,9-10,15-16,18H2,1-2H3.
What are the key properties of methyl 4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-phenylbenzoate?
methyl 4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-phenylbenzoate has a molecular weight of 365.52 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-phenylbenzoate is sourced from PubChem (CID 20699859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).