2-(3,5-dimethoxy-4-methylphenyl)-4-[(4-propylpiperidin-1-yl)methyl]-1,2-dihydropyridine;ethane;(E)-4-phenylbut-3-en-2-one

C35H50N2O3 — CID 142201385

IUPAC2-(3,5-dimethoxy-4-methylphenyl)-4-[(4-propylpiperidin-1-yl)methyl]-1,2-dihydropyridine;ethane;(E)-4-phenylbut-3-en-2-one
SMILESCC.CC(=O)/C=C/c1ccccc1.CCCC1CCN(CC2=CC(c3cc(OC)c(C)c(OC)c3)NC=C2)CC1
InChIInChI=1S/C23H34N2O2.C10H10O.C2H6/c1-5-6-18-8-11-25(12-9-18)16-19-7-10-24-21(13-19)20-14-22(26-3)17(2)23(15-20)27-4;1-9(11)7-8-10-5-3-2-4-6-10;1-2/h7,10,13-15,18,21,24H,5-6,8-9,11-12,16H2,1-4H3;2-8H,1H3;1-2H3/b;8-7+;
InChIKeyOVARBHCMCZABIX-BVUSFOFSSA-N
MW546.80 g/mol
LogP7.92
Rot. Bonds9

About 2-(3,5-dimethoxy-4-methylphenyl)-4-[(4-propylpiperidin-1-yl)methyl]-1,2-dihydropyridine;ethane;(E)-4-phenylbut-3-en-2-one

2-(3,5-dimethoxy-4-methylphenyl)-4-[(4-propylpiperidin-1-yl)methyl]-1,2-dihydropyridine;ethane;(E)-4-phenylbut-3-en-2-one (PubChem CID 142201385) has the molecular formula C35H50N2O3 and a molecular weight of 546.80 g/mol. Its IUPAC name is 2-(3,5-dimethoxy-4-methylphenyl)-4-[(4-propylpiperidin-1-yl)methyl]-1,2-dihydropyridine;ethane;(E)-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name2-(3,5-dimethoxy-4-methylphenyl)-4-[(4-propylpiperidin-1-yl)methyl]-1,2-dihydropyridine;ethane;(E)-4-phenylbut-3-en-2-one
PubChem CID142201385
Molecular FormulaC35H50N2O3
Molecular Weight546.80 g/mol
Exact Mass546.38
IUPAC Name2-(3,5-dimethoxy-4-methylphenyl)-4-[(4-propylpiperidin-1-yl)methyl]-1,2-dihydropyridine;ethane;(E)-4-phenylbut-3-en-2-one
SMILESCC.CC(=O)/C=C/c1ccccc1.CCCC1CCN(CC2=CC(c3cc(OC)c(C)c(OC)c3)NC=C2)CC1
InChIInChI=1S/C23H34N2O2.C10H10O.C2H6/c1-5-6-18-8-11-25(12-9-18)16-19-7-10-24-21(13-19)20-14-22(26-3)17(2)23(15-20)27-4;1-9(11)7-8-10-5-3-2-4-6-10;1-2/h7,10,13-15,18,21,24H,5-6,8-9,11-12,16H2,1-4H3;2-8H,1H3;1-2H3/b;8-7+;
InChIKeyOVARBHCMCZABIX-BVUSFOFSSA-N
XLogP7.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3,5-dimethoxy-4-methylphenyl)-4-[(4-propylpiperidin-1-yl)methyl]-1,2-dihydropyridine;ethane;(E)-4-phenylbut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 15125273
1-(2-methoxyphenyl)-2-(4-propylpiperidin-1-yl)ethanol
CID 62205945
3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909479
2-methoxy-6-[(4-propylpiperidin-1-yl)methyl]phenol
CID 82979967
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 56983782
(E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 46871936
(E)-N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N-(2-methylpropyl)-3-pyridin-4-ylprop-2-enamide
CID 42199295
2-methoxy-5-[(4-propylazepan-1-yl)methyl]phenol
CID 82980525
3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide
CID 71961591
3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid
CID 4201535
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxy-4-methylphenyl)-4-[(4-propylpiperidin-1-yl)methyl]-1,2-dihydropyridine;ethane;(E)-4-phenylbut-3-en-2-one?
The IUPAC name of 2-(3,5-dimethoxy-4-methylphenyl)-4-[(4-propylpiperidin-1-yl)methyl]-1,2-dihydropyridine;ethane;(E)-4-phenylbut-3-en-2-one (CID 142201385) is 2-(3,5-dimethoxy-4-methylphenyl)-4-[(4-propylpiperidin-1-yl)methyl]-1,2-dihydropyridine;ethane;(E)-4-phenylbut-3-en-2-one.
What is the SMILES notation for 2-(3,5-dimethoxy-4-methylphenyl)-4-[(4-propylpiperidin-1-yl)methyl]-1,2-dihydropyridine;ethane;(E)-4-phenylbut-3-en-2-one?
The canonical SMILES for 2-(3,5-dimethoxy-4-methylphenyl)-4-[(4-propylpiperidin-1-yl)methyl]-1,2-dihydropyridine;ethane;(E)-4-phenylbut-3-en-2-one is CC.CC(=O)/C=C/c1ccccc1.CCCC1CCN(CC2=CC(c3cc(OC)c(C)c(OC)c3)NC=C2)CC1.
What is the InChIKey of 2-(3,5-dimethoxy-4-methylphenyl)-4-[(4-propylpiperidin-1-yl)methyl]-1,2-dihydropyridine;ethane;(E)-4-phenylbut-3-en-2-one?
The InChIKey is OVARBHCMCZABIX-BVUSFOFSSA-N. The full InChI is InChI=1S/C23H34N2O2.C10H10O.C2H6/c1-5-6-18-8-11-25(12-9-18)16-19-7-10-24-21(13-19)20-14-22(26-3)17(2)23(15-20)27-4;1-9(11)7-8-10-5-3-2-4-6-10;1-2/h7,10,13-15,18,21,24H,5-6,8-9,11-12,16H2,1-4H3;2-8H,1H3;1-2H3/b;8-7+;.
What are the key properties of 2-(3,5-dimethoxy-4-methylphenyl)-4-[(4-propylpiperidin-1-yl)methyl]-1,2-dihydropyridine;ethane;(E)-4-phenylbut-3-en-2-one?
2-(3,5-dimethoxy-4-methylphenyl)-4-[(4-propylpiperidin-1-yl)methyl]-1,2-dihydropyridine;ethane;(E)-4-phenylbut-3-en-2-one has a molecular weight of 546.80 g/mol, XLogP of 7.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxy-4-methylphenyl)-4-[(4-propylpiperidin-1-yl)methyl]-1,2-dihydropyridine;ethane;(E)-4-phenylbut-3-en-2-one is sourced from PubChem (CID 142201385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).