2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide

C26H33N3O3 — CID 118121062

IUPAC2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
SMILESCCc1cc(/C=C/C(=O)N2CCC(c3cccc(CNC)c3)CC2)ccc1C(=O)NOC
InChIInChI=1S/C26H33N3O3/c1-4-21-16-19(8-10-24(21)26(31)28-32-3)9-11-25(30)29-14-12-22(13-15-29)23-7-5-6-20(17-23)18-27-2/h5-11,16-17,22,27H,4,12-15,18H2,1-3H3,(H,28,31)/b11-9+
InChIKeyASEKOLYXCYRMJS-PKNBQFBNSA-N
MW435.57 g/mol
LogP3.68
Rot. Bonds8

About 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide

2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide (PubChem CID 118121062) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
PubChem CID118121062
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
SMILESCCc1cc(/C=C/C(=O)N2CCC(c3cccc(CNC)c3)CC2)ccc1C(=O)NOC
InChIInChI=1S/C26H33N3O3/c1-4-21-16-19(8-10-24(21)26(31)28-32-3)9-11-25(30)29-14-12-22(13-15-29)23-7-5-6-20(17-23)18-27-2/h5-11,16-17,22,27H,4,12-15,18H2,1-3H3,(H,28,31)/b11-9+
InChIKeyASEKOLYXCYRMJS-PKNBQFBNSA-N
XLogP3.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 144547678
4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide
CID 67116038
(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
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one
CID 123347022
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
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one
CID 123980055
(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxyphenyl)prop-2-en-1-one;(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-en-1-one;4-bromo-2-hydroxybenzoic acid;5-bromo-2-(2-hydroxypropan-2-yl)phenol;(E)-1-[4-(3-ethylphenyl)piperidin-1-yl]-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-en-1-one;(E)-4-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]but-3-en-2-one;(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoic acid;methyl 4-bromo-2-hydroxybenzoate
CID 158764426
ethane;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine
CID 144545946
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone
CID 90368271
methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 74873411

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide (CID 118121062) is 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide is CCc1cc(/C=C/C(=O)N2CCC(c3cccc(CNC)c3)CC2)ccc1C(=O)NOC.
What is the InChIKey of 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide?
The InChIKey is ASEKOLYXCYRMJS-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-4-21-16-19(8-10-24(21)26(31)28-32-3)9-11-25(30)29-14-12-22(13-15-29)23-7-5-6-20(17-23)18-27-2/h5-11,16-17,22,27H,4,12-15,18H2,1-3H3,(H,28,31)/b11-9+.
What are the key properties of 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide?
2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide has a molecular weight of 435.57 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 118121062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).