(Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one

C18H24N6O2 — CID 78838813

IUPAC(Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one
SMILESCCN1CCN(C(=O)/C(=C/c2cccc(OC)c2)n2nnnc2C)CC1
InChIInChI=1S/C18H24N6O2/c1-4-22-8-10-23(11-9-22)18(25)17(24-14(2)19-20-21-24)13-15-6-5-7-16(12-15)26-3/h5-7,12-13H,4,8-11H2,1-3H3/b17-13-
InChIKeyXPJFTRUATLNEMW-LGMDPLHJSA-N
MW356.43 g/mol
LogP1.15
Rot. Bonds5

About (Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one

(Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one (PubChem CID 78838813) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one
PubChem CID78838813
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name(Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one
SMILESCCN1CCN(C(=O)/C(=C/c2cccc(OC)c2)n2nnnc2C)CC1
InChIInChI=1S/C18H24N6O2/c1-4-22-8-10-23(11-9-22)18(25)17(24-14(2)19-20-21-24)13-15-6-5-7-16(12-15)26-3/h5-7,12-13H,4,8-11H2,1-3H3/b17-13-
InChIKeyXPJFTRUATLNEMW-LGMDPLHJSA-N
XLogP1.15
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 78836555
(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 78836626
(Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one
CID 167941423
(Z)-3-(3-methoxyphenyl)-N-methyl-2-(5-methyltetrazol-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78837046
(Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide
CID 78857771
phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 155947022
(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 78836954
(Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 25498858
1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one
CID 67741897
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-en-1-one
CID 126775421
[4-[6-(4-ethylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 121038204
1-(4-ethylpiperazin-1-yl)-2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]ethanone
CID 100830216

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one (CID 78838813) is (Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one is CCN1CCN(C(=O)/C(=C/c2cccc(OC)c2)n2nnnc2C)CC1.
What is the InChIKey of (Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one?
The InChIKey is XPJFTRUATLNEMW-LGMDPLHJSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-4-22-8-10-23(11-9-22)18(25)17(24-14(2)19-20-21-24)13-15-6-5-7-16(12-15)26-3/h5-7,12-13H,4,8-11H2,1-3H3/b17-13-.
What are the key properties of (Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one?
(Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one has a molecular weight of 356.43 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 78838813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).