cis-(1S,2R)-N-(2-ethoxyphenyl)-2-methyl-4-oxocyclohexane-1-carboxamide

C16H21NO3 — CID 97248669

IUPACcis-(1S,2R)-N-(2-ethoxyphenyl)-2-methyl-4-oxocyclohexane-1-carboxamide
SMILESCCOc1ccccc1NC(=O)[C@H]1CCC(=O)C[C@H]1C
InChIInChI=1S/C16H21NO3/c1-3-20-15-7-5-4-6-14(15)17-16(19)13-9-8-12(18)10-11(13)2/h4-7,11,13H,3,8-10H2,1-2H3,(H,17,19)/t11-,13+/m1/s1
InChIKeyIMSGAOGESLVKFQ-YPMHNXCESA-N
MW275.35 g/mol
LogP3.03
Rot. Bonds4

About cis-(1S,2R)-N-(2-ethoxyphenyl)-2-methyl-4-oxocyclohexane-1-carboxamide

cis-(1S,2R)-N-(2-ethoxyphenyl)-2-methyl-4-oxocyclohexane-1-carboxamide (PubChem CID 97248669) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is cis-(1S,2R)-N-(2-ethoxyphenyl)-2-methyl-4-oxocyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-(2-ethoxyphenyl)-2-methyl-4-oxocyclohexane-1-carboxamide
PubChem CID97248669
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namecis-(1S,2R)-N-(2-ethoxyphenyl)-2-methyl-4-oxocyclohexane-1-carboxamide
SMILESCCOc1ccccc1NC(=O)[C@H]1CCC(=O)C[C@H]1C
InChIInChI=1S/C16H21NO3/c1-3-20-15-7-5-4-6-14(15)17-16(19)13-9-8-12(18)10-11(13)2/h4-7,11,13H,3,8-10H2,1-2H3,(H,17,19)/t11-,13+/m1/s1
InChIKeyIMSGAOGESLVKFQ-YPMHNXCESA-N
XLogP3.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide
CID 64817550
2-N-cyclopentyl-1-N-(2-ethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109132110
4-N-(2-ethoxyphenyl)-1-N-(2-methoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109151014
1-N-tert-butyl-2-N-(2-ethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109139628
N-(2-ethoxyphenyl)-1,1-dioxothiane-4-carboxamide
CID 110860155
N-(2-ethoxyphenyl)-6-methylpiperidine-3-carboxamide
CID 24711526
1-N-(2,6-difluorophenyl)-2-N-(2-ethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109143509
N-(2-ethoxyphenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 2969703
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide
CID 108786935
N-(2-ethoxyphenyl)thiolane-3-carboxamide
CID 110860132
N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 18071495
2-[[2-(4-ethoxyphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974382

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-(2-ethoxyphenyl)-2-methyl-4-oxocyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-(2-ethoxyphenyl)-2-methyl-4-oxocyclohexane-1-carboxamide (CID 97248669) is cis-(1S,2R)-N-(2-ethoxyphenyl)-2-methyl-4-oxocyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-(2-ethoxyphenyl)-2-methyl-4-oxocyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-(2-ethoxyphenyl)-2-methyl-4-oxocyclohexane-1-carboxamide is CCOc1ccccc1NC(=O)[C@H]1CCC(=O)C[C@H]1C.
What is the InChIKey of cis-(1S,2R)-N-(2-ethoxyphenyl)-2-methyl-4-oxocyclohexane-1-carboxamide?
The InChIKey is IMSGAOGESLVKFQ-YPMHNXCESA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-20-15-7-5-4-6-14(15)17-16(19)13-9-8-12(18)10-11(13)2/h4-7,11,13H,3,8-10H2,1-2H3,(H,17,19)/t11-,13+/m1/s1.
What are the key properties of cis-(1S,2R)-N-(2-ethoxyphenyl)-2-methyl-4-oxocyclohexane-1-carboxamide?
cis-(1S,2R)-N-(2-ethoxyphenyl)-2-methyl-4-oxocyclohexane-1-carboxamide has a molecular weight of 275.35 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-(2-ethoxyphenyl)-2-methyl-4-oxocyclohexane-1-carboxamide is sourced from PubChem (CID 97248669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).