(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one

C23H28N2O3 — CID 26535113

IUPAC(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H28N2O3/c1-3-28-21-11-9-19(17-22(21)27-2)10-12-23(26)25-15-13-24(14-16-25)18-20-7-5-4-6-8-20/h4-12,17H,3,13-16,18H2,1-2H3/b12-10+
InChIKeyIPLSVIHNCUSWNS-ZRDIBKRKSA-N
MW380.49 g/mol
LogP3.45
Rot. Bonds7

About (E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one

(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 26535113) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
PubChem CID26535113
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H28N2O3/c1-3-28-21-11-9-19(17-22(21)27-2)10-12-23(26)25-15-13-24(14-16-25)18-20-7-5-4-6-8-20/h4-12,17H,3,13-16,18H2,1-2H3/b12-10+
InChIKeyIPLSVIHNCUSWNS-ZRDIBKRKSA-N
XLogP3.45
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 51187113
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 141229851
4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one
CID 162351641
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226386
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
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-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 164625134
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-(4-quinoxalin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 108763986
3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 1188932
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 26756579

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one (CID 26535113) is (E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of (E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is IPLSVIHNCUSWNS-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-3-28-21-11-9-19(17-22(21)27-2)10-12-23(26)25-15-13-24(14-16-25)18-20-7-5-4-6-8-20/h4-12,17H,3,13-16,18H2,1-2H3/b12-10+.
What are the key properties of (E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 380.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 26535113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).