methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate

C17H25NO2 — CID 60994222

IUPACmethyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
SMILESCCC1CCC(Nc2cccc(C)c2)(C(=O)OC)CC1
InChIInChI=1S/C17H25NO2/c1-4-14-8-10-17(11-9-14,16(19)20-3)18-15-7-5-6-13(2)12-15/h5-7,12,14,18H,4,8-11H2,1-3H3
InChIKeyFLMHRMLQHBXQGK-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.92
Rot. Bonds4

About methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate

methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate (PubChem CID 60994222) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
PubChem CID60994222
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
SMILESCCC1CCC(Nc2cccc(C)c2)(C(=O)OC)CC1
InChIInChI=1S/C17H25NO2/c1-4-14-8-10-17(11-9-14,16(19)20-3)18-15-7-5-6-13(2)12-15/h5-7,12,14,18H,4,8-11H2,1-3H3
InChIKeyFLMHRMLQHBXQGK-UHFFFAOYSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate (CID 60994222) is methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate is CCC1CCC(Nc2cccc(C)c2)(C(=O)OC)CC1.
What is the InChIKey of methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate?
The InChIKey is FLMHRMLQHBXQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-14-8-10-17(11-9-14,16(19)20-3)18-15-7-5-6-13(2)12-15/h5-7,12,14,18H,4,8-11H2,1-3H3.
What are the key properties of methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate?
methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate has a molecular weight of 275.39 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 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate is sourced from PubChem (CID 60994222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).