(E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide

C21H26N4O3 — CID 121109116

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC2CCN(c3cnccn3)CC2)cc1OC
InChIInChI=1S/C21H26N4O3/c1-27-18-5-3-16(13-19(18)28-2)4-6-21(26)24-14-17-7-11-25(12-8-17)20-15-22-9-10-23-20/h3-6,9-10,13,15,17H,7-8,11-12,14H2,1-2H3,(H,24,26)/b6-4+
InChIKeyOOHJXPJHDJGIOK-GQCTYLIASA-N
MW382.46 g/mol
LogP2.54
Rot. Bonds7

About (E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide (PubChem CID 121109116) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide
PubChem CID121109116
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC2CCN(c3cnccn3)CC2)cc1OC
InChIInChI=1S/C21H26N4O3/c1-27-18-5-3-16(13-19(18)28-2)4-6-21(26)24-14-17-7-11-25(12-8-17)20-15-22-9-10-23-20/h3-6,9-10,13,15,17H,7-8,11-12,14H2,1-2H3,(H,24,26)/b6-4+
InChIKeyOOHJXPJHDJGIOK-GQCTYLIASA-N
XLogP2.54
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide
CID 71960811
N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-3-thiophen-3-ylprop-2-enamide
CID 71960807
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 71960810
(E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 121109305
N'-(2-methoxy-5-methylphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
CID 121107842
(E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)prop-2-enamide
CID 108935511
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 18270392
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 72718012
3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide
CID 71961591
(E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90521658
tert-butyl N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]carbamate
CID 56965637

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide (CID 121109116) is (E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCC2CCN(c3cnccn3)CC2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide?
The InChIKey is OOHJXPJHDJGIOK-GQCTYLIASA-N. The full InChI is InChI=1S/C21H26N4O3/c1-27-18-5-3-16(13-19(18)28-2)4-6-21(26)24-14-17-7-11-25(12-8-17)20-15-22-9-10-23-20/h3-6,9-10,13,15,17H,7-8,11-12,14H2,1-2H3,(H,24,26)/b6-4+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide has a molecular weight of 382.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 121109116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).