methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate

C16H22ClNO2 — CID 63524804

IUPACmethyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(Nc2cccc(Cl)c2)(C(=O)OC)CC1
InChIInChI=1S/C16H22ClNO2/c1-3-12-7-9-16(10-8-12,15(19)20-2)18-14-6-4-5-13(17)11-14/h4-6,11-12,18H,3,7-10H2,1-2H3
InChIKeyQKPUNYRCQUFRHX-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.26
Rot. Bonds4

About methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate

methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate (PubChem CID 63524804) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate
PubChem CID63524804
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Namemethyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(Nc2cccc(Cl)c2)(C(=O)OC)CC1
InChIInChI=1S/C16H22ClNO2/c1-3-12-7-9-16(10-8-12,15(19)20-2)18-14-6-4-5-13(17)11-14/h4-6,11-12,18H,3,7-10H2,1-2H3
InChIKeyQKPUNYRCQUFRHX-UHFFFAOYSA-N
XLogP4.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 60994222
methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate
CID 65085708
ethyl 1-(3-chloroanilino)-3-methylcyclopentane-1-carboxylate
CID 64516653
4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxamide
CID 54891733
1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
CID 60992854
methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate
CID 63921869
ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate
CID 65085501
methyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583684
methyl 3-ethyl-1-(4-fluoroanilino)cyclopentane-1-carboxylate
CID 64513340
methyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate
CID 54890558
methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582217
methyl 1'-(3-chloroanilino)-2-(3-oxopropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 164583154

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate (CID 63524804) is methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate is CCC1CCC(Nc2cccc(Cl)c2)(C(=O)OC)CC1.
What is the InChIKey of methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate?
The InChIKey is QKPUNYRCQUFRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-3-12-7-9-16(10-8-12,15(19)20-2)18-14-6-4-5-13(17)11-14/h4-6,11-12,18H,3,7-10H2,1-2H3.
What are the key properties of methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate?
methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate has a molecular weight of 295.81 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 63524804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).