methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate

C18H27NO2 — CID 115998672

IUPACmethyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C18H27NO2/c1-17(2)10-13(11-18(3,4)12-17)19-15-9-7-6-8-14(15)16(20)21-5/h6-9,13,19H,10-12H2,1-5H3
InChIKeyOSMFVJXDXSRDPE-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.49
Rot. Bonds3

About methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate

methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate (PubChem CID 115998672) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate
PubChem CID115998672
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namemethyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C18H27NO2/c1-17(2)10-13(11-18(3,4)12-17)19-15-9-7-6-8-14(15)16(20)21-5/h6-9,13,19H,10-12H2,1-5H3
InChIKeyOSMFVJXDXSRDPE-UHFFFAOYSA-N
XLogP4.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43321992
methyl 2-(cyclopropylamino)benzoate
CID 83697867
methyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate
CID 65084413
methyl 2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate
CID 79916587
methyl 2-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43139508
2-[2-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]acetamide
CID 115998787
methyl 2-[(4-methylcycloheptyl)amino]benzoate
CID 65081177
methyl 2-[(2,2-dimethylcyclopentyl)amino]benzoate
CID 79864939
methyl 2-[(2-methylcyclopentyl)amino]benzoate
CID 65046829
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
ethyl 2-(cyclopropylamino)benzoate
CID 103438878
methyl 2-(methylamino)benzoate;hydrochloride
CID 141440626

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate?
The IUPAC name of methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate (CID 115998672) is methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate?
The canonical SMILES for methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate is COC(=O)c1ccccc1NC1CC(C)(C)CC(C)(C)C1.
What is the InChIKey of methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate?
The InChIKey is OSMFVJXDXSRDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-17(2)10-13(11-18(3,4)12-17)19-15-9-7-6-8-14(15)16(20)21-5/h6-9,13,19H,10-12H2,1-5H3.
What are the key properties of methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate?
methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate has a molecular weight of 289.42 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate is sourced from PubChem (CID 115998672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).