methyl 2-[[(2-methylsulfanylcyclohexyl)amino]methyl]benzoate

C16H23NO2S — CID 103923201

IUPACmethyl 2-[[(2-methylsulfanylcyclohexyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC1CCCCC1SC
InChIInChI=1S/C16H23NO2S/c1-19-16(18)13-8-4-3-7-12(13)11-17-14-9-5-6-10-15(14)20-2/h3-4,7-8,14-15,17H,5-6,9-11H2,1-2H3
InChIKeyGEQJGGOHBDYXOB-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.24
Rot. Bonds5

About methyl 2-[[(2-methylsulfanylcyclohexyl)amino]methyl]benzoate

methyl 2-[[(2-methylsulfanylcyclohexyl)amino]methyl]benzoate (PubChem CID 103923201) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is methyl 2-[[(2-methylsulfanylcyclohexyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2-methylsulfanylcyclohexyl)amino]methyl]benzoate
PubChem CID103923201
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Namemethyl 2-[[(2-methylsulfanylcyclohexyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC1CCCCC1SC
InChIInChI=1S/C16H23NO2S/c1-19-16(18)13-8-4-3-7-12(13)11-17-14-9-5-6-10-15(14)20-2/h3-4,7-8,14-15,17H,5-6,9-11H2,1-2H3
InChIKeyGEQJGGOHBDYXOB-UHFFFAOYSA-N
XLogP3.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(2-methylsulfanylcyclohexyl)amino]methyl]benzoate with MolForge

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Related Compounds

(2R)-2-[[2-(phenylmethoxymethyl)benzoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 57404013
2-Heptenoic acid, 7-amino-4-[[2-[(benzoyloxy)methyl]benzoyl]amino]-7-oxo-, ethyl ester, (2E,4S)-
CID 5271086
Methyl 2-[(methylamino)methyl]benzoate hydrochloride
CID 54593906
Methyl 4-[(cyclohexylamino)methyl]benzoate
CID 28423893
2-[(2R,4R)-4-(carboxymethyl)-5,5-dimethyl-1,3-thiazolidin-2-yl]benzoic acid
CID 375411
Methyl 4-[[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]sulfanylmethyl]benzoate
CID 42919091
Methyl 4-(2-phenylethylcarbamothioyl)benzoate
CID 76333925
Methyl 2-[(methylamino)methyl]benzoate
CID 43754868
Methyl 2-fluoro-6-[3-fluoro-4-[[[2-(methylsulfanylmethyl)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate
CID 58659558
Methyl (R)-4-fluoro-2-(pyrrolidin-2-yl)benzoate
CID 66519285
methyl 2-fluoro-6-[3-fluoro-4-[[[(1R,2R)-2-(methylsulfanylmethyl)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate
CID 69609031
methyl 2-[[[(4S)-2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]methyl]benzoate
CID 70188227

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-methylsulfanylcyclohexyl)amino]methyl]benzoate?
The IUPAC name of methyl 2-[[(2-methylsulfanylcyclohexyl)amino]methyl]benzoate (CID 103923201) is methyl 2-[[(2-methylsulfanylcyclohexyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[(2-methylsulfanylcyclohexyl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[(2-methylsulfanylcyclohexyl)amino]methyl]benzoate is COC(=O)c1ccccc1CNC1CCCCC1SC.
What is the InChIKey of methyl 2-[[(2-methylsulfanylcyclohexyl)amino]methyl]benzoate?
The InChIKey is GEQJGGOHBDYXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-19-16(18)13-8-4-3-7-12(13)11-17-14-9-5-6-10-15(14)20-2/h3-4,7-8,14-15,17H,5-6,9-11H2,1-2H3.
What are the key properties of methyl 2-[[(2-methylsulfanylcyclohexyl)amino]methyl]benzoate?
methyl 2-[[(2-methylsulfanylcyclohexyl)amino]methyl]benzoate has a molecular weight of 293.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-methylsulfanylcyclohexyl)amino]methyl]benzoate is sourced from PubChem (CID 103923201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).