ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate

C18H27NO2 — CID 64754340

IUPACethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Nc2cccc(C)c2)CCCC(C)C1C
InChIInChI=1S/C18H27NO2/c1-5-21-17(20)18(11-7-9-14(3)15(18)4)19-16-10-6-8-13(2)12-16/h6,8,10,12,14-15,19H,5,7,9,11H2,1-4H3
InChIKeyKCSMCUGDQGQUQO-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.16
Rot. Bonds4

About ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate

ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate (PubChem CID 64754340) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
PubChem CID64754340
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Nc2cccc(C)c2)CCCC(C)C1C
InChIInChI=1S/C18H27NO2/c1-5-21-17(20)18(11-7-9-14(3)15(18)4)19-16-10-6-8-13(2)12-16/h6,8,10,12,14-15,19H,5,7,9,11H2,1-4H3
InChIKeyKCSMCUGDQGQUQO-UHFFFAOYSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 54890332
ethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 60994503
N-[1-(aminomethyl)-2,3-dimethylcyclohexyl]-3-methylaniline
CID 65378408
[2,3-dimethyl-1-(3-methylanilino)cyclohexyl]methanol
CID 64754408
ethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate
CID 64755369
methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 60994222
methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449378
3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
CID 60993631
methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 64625236
ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate
CID 64747242
ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate
CID 65084951
ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate
CID 60993314

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate (CID 64754340) is ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate is CCOC(=O)C1(Nc2cccc(C)c2)CCCC(C)C1C.
What is the InChIKey of ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate?
The InChIKey is KCSMCUGDQGQUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-5-21-17(20)18(11-7-9-14(3)15(18)4)19-16-10-6-8-13(2)12-16/h6,8,10,12,14-15,19H,5,7,9,11H2,1-4H3.
What are the key properties of ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate?
ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate is sourced from PubChem (CID 64754340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).