(E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane

C28H43N3O2 — CID 144885280

IUPAC(E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane
SMILESCC.COc1ccc(/C(C)=C/C(=O)N2C=C(N3CCC(N(C)C)CC3)C=C(C)C2C)cc1C
InChIInChI=1S/C26H37N3O2.C2H6/c1-18-15-24(28-12-10-23(11-13-28)27(5)6)17-29(21(18)4)26(30)16-19(2)22-8-9-25(31-7)20(3)14-22;1-2/h8-9,14-17,21,23H,10-13H2,1-7H3;1-2H3/b19-16+;
InChIKeyXTIMXCZHTGSSFK-PXMDEAMVSA-N
MW453.67 g/mol
LogP5.48
Rot. Bonds5

About (E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane

(E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane (PubChem CID 144885280) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is (E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane.

Molecular Properties

Compound Name(E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane
PubChem CID144885280
Molecular FormulaC28H43N3O2
Molecular Weight453.67 g/mol
Exact Mass453.34
IUPAC Name(E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane
SMILESCC.COc1ccc(/C(C)=C/C(=O)N2C=C(N3CCC(N(C)C)CC3)C=C(C)C2C)cc1C
InChIInChI=1S/C26H37N3O2.C2H6/c1-18-15-24(28-12-10-23(11-13-28)27(5)6)17-29(21(18)4)26(30)16-19(2)22-8-9-25(31-7)20(3)14-22;1-2/h8-9,14-17,21,23H,10-13H2,1-7H3;1-2H3/b19-16+;
InChIKeyXTIMXCZHTGSSFK-PXMDEAMVSA-N
XLogP5.48
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane with MolForge

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Related Compounds

(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2H-pyridin-1-yl]but-2-en-1-one
CID 144885334
ethane;(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-1-yl]but-2-en-1-one
CID 145200178
1-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]ethanone
CID 110761022
2-[4-(dimethylamino)piperidin-1-yl]-4,5-dimethoxybenzaldehyde
CID 58423333
2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde
CID 83529774
(4-hydroxypiperidin-1-yl)-(4-methoxy-3-methylphenyl)methanone
CID 82480569
(4-methoxy-3-methylphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 95970544
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-methoxybenzoic acid
CID 62019164
(Z)-2-(4-methoxy-3-methylphenyl)but-2-enedioic acid
CID 82116687
4-(4-methoxy-3-methylbenzoyl)cyclohexan-1-one
CID 116920244
(4-cyclopropyloxyphenyl)-(4-methoxy-3-methylphenyl)methanone
CID 114518942
N-(2-hydroxycyclohexyl)-4-methoxy-N,3-dimethylbenzamide
CID 56922697

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane?
The IUPAC name of (E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane (CID 144885280) is (E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane.
What is the SMILES notation for (E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane?
The canonical SMILES for (E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane is CC.COc1ccc(/C(C)=C/C(=O)N2C=C(N3CCC(N(C)C)CC3)C=C(C)C2C)cc1C.
What is the InChIKey of (E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane?
The InChIKey is XTIMXCZHTGSSFK-PXMDEAMVSA-N. The full InChI is InChI=1S/C26H37N3O2.C2H6/c1-18-15-24(28-12-10-23(11-13-28)27(5)6)17-29(21(18)4)26(30)16-19(2)22-8-9-25(31-7)20(3)14-22;1-2/h8-9,14-17,21,23H,10-13H2,1-7H3;1-2H3/b19-16+;.
What are the key properties of (E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane?
(E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane has a molecular weight of 453.67 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane is sourced from PubChem (CID 144885280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).