methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate

C18H25NO2 — CID 64625236

IUPACmethyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(C)c2)CCCC(C2CC2)C1
InChIInChI=1S/C18H25NO2/c1-13-5-3-7-16(11-13)19-18(17(20)21-2)10-4-6-15(12-18)14-8-9-14/h3,5,7,11,14-15,19H,4,6,8-10,12H2,1-2H3
InChIKeyIIAYXIFQPPNFSG-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.92
Rot. Bonds4

About methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate

methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate (PubChem CID 64625236) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate
PubChem CID64625236
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Namemethyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(C)c2)CCCC(C2CC2)C1
InChIInChI=1S/C18H25NO2/c1-13-5-3-7-16(11-13)19-18(17(20)21-2)10-4-6-15(12-18)14-8-9-14/h3,5,7,11,14-15,19H,4,6,8-10,12H2,1-2H3
InChIKeyIIAYXIFQPPNFSG-UHFFFAOYSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449378
3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
CID 60993631
methyl 8-methyl-3-(3-methylanilino)-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 60994641
methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 60994222
3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid
CID 64624031
1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64758435
methyl 1-(3-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449389
3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid
CID 79044460
1-(3-methylanilino)cyclobutane-1-carboxylic acid
CID 62389633
methyl 1-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate
CID 62975666
methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 54890332
methyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate
CID 79947429

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate (CID 64625236) is methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate is COC(=O)C1(Nc2cccc(C)c2)CCCC(C2CC2)C1.
What is the InChIKey of methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate?
The InChIKey is IIAYXIFQPPNFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-13-5-3-7-16(11-13)19-18(17(20)21-2)10-4-6-15(12-18)14-8-9-14/h3,5,7,11,14-15,19H,4,6,8-10,12H2,1-2H3.
What are the key properties of methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate?
methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate is sourced from PubChem (CID 64625236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).