3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one

C22H32N2O4 — CID 102603261

IUPAC3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)N2CCN(CC3CCCO3)CC2)cc1OCC
InChIInChI=1S/C22H32N2O4/c1-3-26-20-9-7-18(16-21(20)27-4-2)8-10-22(25)24-13-11-23(12-14-24)17-19-6-5-15-28-19/h7-10,16,19H,3-6,11-15,17H2,1-2H3
InChIKeyYFWCYRQKAQGMLD-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.82
Rot. Bonds8

About 3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one

3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 102603261) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID102603261
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)N2CCN(CC3CCCO3)CC2)cc1OCC
InChIInChI=1S/C22H32N2O4/c1-3-26-20-9-7-18(16-21(20)27-4-2)8-10-22(25)24-13-11-23(12-14-24)17-19-6-5-15-28-19/h7-10,16,19H,3-6,11-15,17H2,1-2H3
InChIKeyYFWCYRQKAQGMLD-UHFFFAOYSA-N
XLogP2.82
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.82
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

(E)-3-(3,4-dichlorophenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 55337875
3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 75618251
(E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one
CID 55735810
(E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one
CID 55506249
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 51187113
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 55885835
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 9167688
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
N-(4-ethoxyphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105474
4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one
CID 162351641

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 102603261) is 3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one is CCOc1ccc(C=CC(=O)N2CCN(CC3CCCO3)CC2)cc1OCC.
What is the InChIKey of 3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is YFWCYRQKAQGMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-3-26-20-9-7-18(16-21(20)27-4-2)8-10-22(25)24-13-11-23(12-14-24)17-19-6-5-15-28-19/h7-10,16,19H,3-6,11-15,17H2,1-2H3.
What are the key properties of 3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 388.51 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 102603261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).