(E)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane

C24H32N2O3 — CID 144547678

IUPAC(E)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane
SMILESCC.CNCc1cccc(C2CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC2)c1
InChIInChI=1S/C22H26N2O3.C2H6/c1-23-15-17-3-2-4-19(13-17)18-9-11-24(12-10-18)22(27)8-6-16-5-7-20(25)21(26)14-16;1-2/h2-8,13-14,18,23,25-26H,9-12,15H2,1H3;1-2H3/b8-6+;
InChIKeyUIMPASWRPPGTOD-WVLIHFOGSA-N
MW396.53 g/mol
LogP4.26
Rot. Bonds5

About (E)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane

(E)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane (PubChem CID 144547678) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane
PubChem CID144547678
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane
SMILESCC.CNCc1cccc(C2CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC2)c1
InChIInChI=1S/C22H26N2O3.C2H6/c1-23-15-17-3-2-4-19(13-17)18-9-11-24(12-10-18)22(27)8-6-16-5-7-20(25)21(26)14-16;1-2/h2-8,13-14,18,23,25-26H,9-12,15H2,1H3;1-2H3/b8-6+;
InChIKeyUIMPASWRPPGTOD-WVLIHFOGSA-N
XLogP4.26
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one
CID 90368492
(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 52933710
tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 77492425
2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 118121062
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one
CID 123347022
4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide
CID 67116038
tert-butyl N-[[3-[1-[(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 86725228
4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol
CID 118121003
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one
CID 123980055
ethane;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine
CID 144545946
(3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone
CID 163533823
ethane;3-(4-hydroxyphenyl)propanal;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine
CID 144853250

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane (CID 144547678) is (E)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane is CC.CNCc1cccc(C2CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC2)c1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane?
The InChIKey is UIMPASWRPPGTOD-WVLIHFOGSA-N. The full InChI is InChI=1S/C22H26N2O3.C2H6/c1-23-15-17-3-2-4-19(13-17)18-9-11-24(12-10-18)22(27)8-6-16-5-7-20(25)21(26)14-16;1-2/h2-8,13-14,18,23,25-26H,9-12,15H2,1H3;1-2H3/b8-6+;.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane?
(E)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane has a molecular weight of 396.53 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 144547678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).