(E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one

C22H32N2O4 — CID 55735810

IUPAC(E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)N2CCC(CN3CCOCC3)CC2)ccc1OC
InChIInChI=1S/C22H32N2O4/c1-3-28-21-16-18(4-6-20(21)26-2)5-7-22(25)24-10-8-19(9-11-24)17-23-12-14-27-15-13-23/h4-7,16,19H,3,8-15,17H2,1-2H3/b7-5+
InChIKeyCYDLDMKHMOFDAI-FNORWQNLSA-N
MW388.51 g/mol
LogP2.68
Rot. Bonds7

About (E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 55735810) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID55735810
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name(E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)N2CCC(CN3CCOCC3)CC2)ccc1OC
InChIInChI=1S/C22H32N2O4/c1-3-28-21-16-18(4-6-20(21)26-2)5-7-22(25)24-10-8-19(9-11-24)17-23-12-14-27-15-13-23/h4-7,16,19H,3,8-15,17H2,1-2H3/b7-5+
InChIKeyCYDLDMKHMOFDAI-FNORWQNLSA-N
XLogP2.68
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-methoxyphenyl]-1-morpholin-4-ylprop-2-en-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162306157
3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 102603261
3-[3-bromo-4-[1-(cyclopropylmethyl)piperidin-4-yl]oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 118276091
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 90492770
(3S)-4-[(Z)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carbonitrile
CID 97377798
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
(E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one
CID 55506249
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 51187113
3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126791903
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one (CID 55735810) is (E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one is CCOc1cc(/C=C/C(=O)N2CCC(CN3CCOCC3)CC2)ccc1OC.
What is the InChIKey of (E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is CYDLDMKHMOFDAI-FNORWQNLSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-3-28-21-16-18(4-6-20(21)26-2)5-7-22(25)24-10-8-19(9-11-24)17-23-12-14-27-15-13-23/h4-7,16,19H,3,8-15,17H2,1-2H3/b7-5+.
What are the key properties of (E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 388.51 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55735810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).