methyl 4-[benzyl(methyl)amino]cyclohexene-1-carboxylate

C16H21NO2 — CID 15496371

IUPACmethyl 4-[benzyl(methyl)amino]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(N(C)Cc2ccccc2)CC1
InChIInChI=1S/C16H21NO2/c1-17(12-13-6-4-3-5-7-13)15-10-8-14(9-11-15)16(18)19-2/h3-8,15H,9-12H2,1-2H3
InChIKeyYMGYJKVIDOWNSM-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.77
Rot. Bonds4

About methyl 4-[benzyl(methyl)amino]cyclohexene-1-carboxylate

methyl 4-[benzyl(methyl)amino]cyclohexene-1-carboxylate (PubChem CID 15496371) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 4-[benzyl(methyl)amino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[benzyl(methyl)amino]cyclohexene-1-carboxylate
PubChem CID15496371
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namemethyl 4-[benzyl(methyl)amino]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(N(C)Cc2ccccc2)CC1
InChIInChI=1S/C16H21NO2/c1-17(12-13-6-4-3-5-7-13)15-10-8-14(9-11-15)16(18)19-2/h3-8,15H,9-12H2,1-2H3
InChIKeyYMGYJKVIDOWNSM-UHFFFAOYSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 2-[(2R,4S)-1-(1-phenylethyl)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate
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Methyl 4-[methyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate
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Methyl 4-[benzyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate
CID 11080718
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzyl(methyl)amino]cyclohexene-1-carboxylate?
The IUPAC name of methyl 4-[benzyl(methyl)amino]cyclohexene-1-carboxylate (CID 15496371) is methyl 4-[benzyl(methyl)amino]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 4-[benzyl(methyl)amino]cyclohexene-1-carboxylate?
The canonical SMILES for methyl 4-[benzyl(methyl)amino]cyclohexene-1-carboxylate is COC(=O)C1=CCC(N(C)Cc2ccccc2)CC1.
What is the InChIKey of methyl 4-[benzyl(methyl)amino]cyclohexene-1-carboxylate?
The InChIKey is YMGYJKVIDOWNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-17(12-13-6-4-3-5-7-13)15-10-8-14(9-11-15)16(18)19-2/h3-8,15H,9-12H2,1-2H3.
What are the key properties of methyl 4-[benzyl(methyl)amino]cyclohexene-1-carboxylate?
methyl 4-[benzyl(methyl)amino]cyclohexene-1-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzyl(methyl)amino]cyclohexene-1-carboxylate is sourced from PubChem (CID 15496371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).