(E)-3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylpiperidin-1-yl)-2-methylprop-2-en-1-one

C19H27NO3 — CID 84575849

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylpiperidin-1-yl)-2-methylprop-2-en-1-one
SMILESCOc1ccc(/C=C(\C)C(=O)N2CC(C)CC(C)C2)cc1OC
InChIInChI=1S/C19H27NO3/c1-13-8-14(2)12-20(11-13)19(21)15(3)9-16-6-7-17(22-4)18(10-16)23-5/h6-7,9-10,13-14H,8,11-12H2,1-5H3/b15-9+
InChIKeyCIVNASIVTNRPAN-OQLLNIDSSA-N
MW317.43 g/mol
LogP3.61
Rot. Bonds4

About (E)-3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylpiperidin-1-yl)-2-methylprop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylpiperidin-1-yl)-2-methylprop-2-en-1-one (PubChem CID 84575849) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylpiperidin-1-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylpiperidin-1-yl)-2-methylprop-2-en-1-one
PubChem CID84575849
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylpiperidin-1-yl)-2-methylprop-2-en-1-one
SMILESCOc1ccc(/C=C(\C)C(=O)N2CC(C)CC(C)C2)cc1OC
InChIInChI=1S/C19H27NO3/c1-13-8-14(2)12-20(11-13)19(21)15(3)9-16-6-7-17(22-4)18(10-16)23-5/h6-7,9-10,13-14H,8,11-12H2,1-5H3/b15-9+
InChIKeyCIVNASIVTNRPAN-OQLLNIDSSA-N
XLogP3.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 84579001
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592108
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 51161913
1,2-dimethoxy-4-(2-methylprop-1-enyl)benzene
CID 15353455
(3-bromo-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 60660628
1-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119325
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7270130
N-(3-chloro-4-methoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetamide
CID 108501193
(E)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide
CID 920808

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylpiperidin-1-yl)-2-methylprop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylpiperidin-1-yl)-2-methylprop-2-en-1-one (CID 84575849) is (E)-3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylpiperidin-1-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylpiperidin-1-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylpiperidin-1-yl)-2-methylprop-2-en-1-one is COc1ccc(/C=C(\C)C(=O)N2CC(C)CC(C)C2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylpiperidin-1-yl)-2-methylprop-2-en-1-one?
The InChIKey is CIVNASIVTNRPAN-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H27NO3/c1-13-8-14(2)12-20(11-13)19(21)15(3)9-16-6-7-17(22-4)18(10-16)23-5/h6-7,9-10,13-14H,8,11-12H2,1-5H3/b15-9+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylpiperidin-1-yl)-2-methylprop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylpiperidin-1-yl)-2-methylprop-2-en-1-one has a molecular weight of 317.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylpiperidin-1-yl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 84575849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).