1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone;ethane

C27H40N2O3 — CID 176581333

IUPAC1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone;ethane
SMILESCC.CCOc1cc(OC)ccc1CNCC(=O)N1CCCC(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C25H34N2O3.C2H6/c1-5-30-24-14-23(29-4)11-10-21(24)15-26-16-25(28)27-12-6-7-22(17-27)20-9-8-18(2)19(3)13-20;1-2/h8-11,13-14,22,26H,5-7,12,15-17H2,1-4H3;1-2H3
InChIKeyLSQIAHWGFMIGIV-UHFFFAOYSA-N
MW440.63 g/mol
LogP5.23
Rot. Bonds8

About 1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone;ethane

1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone;ethane (PubChem CID 176581333) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is 1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone;ethane.

Molecular Properties

Compound Name1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone;ethane
PubChem CID176581333
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone;ethane
SMILESCC.CCOc1cc(OC)ccc1CNCC(=O)N1CCCC(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C25H34N2O3.C2H6/c1-5-30-24-14-23(29-4)11-10-21(24)15-26-16-25(28)27-12-6-7-22(17-27)20-9-8-18(2)19(3)13-20;1-2/h8-11,13-14,22,26H,5-7,12,15-17H2,1-4H3;1-2H3
InChIKeyLSQIAHWGFMIGIV-UHFFFAOYSA-N
XLogP5.23
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone
CID 176581334
3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]-N-methylbenzamide
CID 176580848
N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176577745
N-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176575941
methyl 1-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate;sulfane
CID 176577194
N-(1-cyclohexylidene-3-methyl-2-oxobutyl)-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]azetidin-3-yl]benzamide
CID 176581283
2-[(2,4-dimethoxyphenyl)methylamino]-1-morpholin-4-ylethanone
CID 60976756
1-[(3R)-3-(3-methoxyphenyl)piperidin-1-yl]propan-1-one
CID 10753027
1-[3-(3,4-dimethylphenyl)piperidin-1-yl]ethanone
CID 166143852
(3R)-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpiperidine-1-carboxamide
CID 95663808
3-[3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789015
N-(1-cyclohexyl-2-oxobutyl)-3-[1-[2-[(4-ethoxy-6-methoxy-3-pyridinyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176578377

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone;ethane?
The IUPAC name of 1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone;ethane (CID 176581333) is 1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone;ethane.
What is the SMILES notation for 1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone;ethane?
The canonical SMILES for 1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone;ethane is CC.CCOc1cc(OC)ccc1CNCC(=O)N1CCCC(c2ccc(C)c(C)c2)C1.
What is the InChIKey of 1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone;ethane?
The InChIKey is LSQIAHWGFMIGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3.C2H6/c1-5-30-24-14-23(29-4)11-10-21(24)15-26-16-25(28)27-12-6-7-22(17-27)20-9-8-18(2)19(3)13-20;1-2/h8-11,13-14,22,26H,5-7,12,15-17H2,1-4H3;1-2H3.
What are the key properties of 1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone;ethane?
1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone;ethane has a molecular weight of 440.63 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone;ethane is sourced from PubChem (CID 176581333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).