ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate

C17H23NO3 — CID 71499745

IUPACethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(NCc2ccc(OC)cc2)CCCC1
InChIInChI=1S/C17H23NO3/c1-3-21-17(19)15-6-4-5-7-16(15)18-12-13-8-10-14(20-2)11-9-13/h8-11,18H,3-7,12H2,1-2H3
InChIKeyXWXSHXOJFZXPSZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.18
Rot. Bonds6

About ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate

ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate (PubChem CID 71499745) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate
PubChem CID71499745
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(NCc2ccc(OC)cc2)CCCC1
InChIInChI=1S/C17H23NO3/c1-3-21-17(19)15-6-4-5-7-16(15)18-12-13-8-10-14(20-2)11-9-13/h8-11,18H,3-7,12H2,1-2H3
InChIKeyXWXSHXOJFZXPSZ-UHFFFAOYSA-N
XLogP3.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(benzylamino)cyclohexene-1-carboxylate
CID 10890178
ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate
CID 71499746
diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
CID 45071499
ethyl 6-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 53204701
ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate
CID 178100051
ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate
CID 78358134
ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860310
ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112951285
ethyl 1-[6-[(4-methoxyphenyl)methylamino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate
CID 141302909
ethyl 4-[(4-methoxyphenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate
CID 53069156
ethane;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 143010924
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate (CID 71499745) is ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate is CCOC(=O)C1=C(NCc2ccc(OC)cc2)CCCC1.
What is the InChIKey of ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate?
The InChIKey is XWXSHXOJFZXPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-21-17(19)15-6-4-5-7-16(15)18-12-13-8-10-14(20-2)11-9-13/h8-11,18H,3-7,12H2,1-2H3.
What are the key properties of ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate?
ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate is sourced from PubChem (CID 71499745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).