N-[2-[1-(3,4-dimethoxyphenyl)-4-oxocyclohexyl]ethyl]-N-methylacetamide

C19H27NO4 — CID 163002724

IUPACN-[2-[1-(3,4-dimethoxyphenyl)-4-oxocyclohexyl]ethyl]-N-methylacetamide
SMILESCOc1ccc(C2(CCN(C)C(C)=O)CCC(=O)CC2)cc1OC
InChIInChI=1S/C19H27NO4/c1-14(21)20(2)12-11-19(9-7-16(22)8-10-19)15-5-6-17(23-3)18(13-15)24-4/h5-6,13H,7-12H2,1-4H3
InChIKeyUOEVXTBUCMGLNI-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.95
Rot. Bonds6

About N-[2-[1-(3,4-dimethoxyphenyl)-4-oxocyclohexyl]ethyl]-N-methylacetamide

N-[2-[1-(3,4-dimethoxyphenyl)-4-oxocyclohexyl]ethyl]-N-methylacetamide (PubChem CID 163002724) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[2-[1-(3,4-dimethoxyphenyl)-4-oxocyclohexyl]ethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[1-(3,4-dimethoxyphenyl)-4-oxocyclohexyl]ethyl]-N-methylacetamide
PubChem CID163002724
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC NameN-[2-[1-(3,4-dimethoxyphenyl)-4-oxocyclohexyl]ethyl]-N-methylacetamide
SMILESCOc1ccc(C2(CCN(C)C(C)=O)CCC(=O)CC2)cc1OC
InChIInChI=1S/C19H27NO4/c1-14(21)20(2)12-11-19(9-7-16(22)8-10-19)15-5-6-17(23-3)18(13-15)24-4/h5-6,13H,7-12H2,1-4H3
InChIKeyUOEVXTBUCMGLNI-UHFFFAOYSA-N
XLogP2.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3,4-dimethoxyphenyl)-4-oxocyclohexyl]ethyl]-N-methylacetamide?
The IUPAC name of N-[2-[1-(3,4-dimethoxyphenyl)-4-oxocyclohexyl]ethyl]-N-methylacetamide (CID 163002724) is N-[2-[1-(3,4-dimethoxyphenyl)-4-oxocyclohexyl]ethyl]-N-methylacetamide.
What is the SMILES notation for N-[2-[1-(3,4-dimethoxyphenyl)-4-oxocyclohexyl]ethyl]-N-methylacetamide?
The canonical SMILES for N-[2-[1-(3,4-dimethoxyphenyl)-4-oxocyclohexyl]ethyl]-N-methylacetamide is COc1ccc(C2(CCN(C)C(C)=O)CCC(=O)CC2)cc1OC.
What is the InChIKey of N-[2-[1-(3,4-dimethoxyphenyl)-4-oxocyclohexyl]ethyl]-N-methylacetamide?
The InChIKey is UOEVXTBUCMGLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-14(21)20(2)12-11-19(9-7-16(22)8-10-19)15-5-6-17(23-3)18(13-15)24-4/h5-6,13H,7-12H2,1-4H3.
What are the key properties of N-[2-[1-(3,4-dimethoxyphenyl)-4-oxocyclohexyl]ethyl]-N-methylacetamide?
N-[2-[1-(3,4-dimethoxyphenyl)-4-oxocyclohexyl]ethyl]-N-methylacetamide has a molecular weight of 333.43 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3,4-dimethoxyphenyl)-4-oxocyclohexyl]ethyl]-N-methylacetamide is sourced from PubChem (CID 163002724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).