(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one

C18H27N2O+ — CID 2168516

IUPAC(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC[NH+]1CCN(C(=O)/C=C/c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C18H26N2O/c1-4-19-11-13-20(14-12-19)18(21)10-7-16-5-8-17(9-6-16)15(2)3/h5-10,15H,4,11-14H2,1-3H3/p+1/b10-7+
InChIKeyBTYDXIFKMKSDTM-JXMROGBWSA-O
MW287.43 g/mol
LogP1.57
Rot. Bonds4

About (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one

(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 2168516) has the molecular formula C18H27N2O+ and a molecular weight of 287.43 g/mol. Its IUPAC name is (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID2168516
Molecular FormulaC18H27N2O+
Molecular Weight287.43 g/mol
Exact Mass287.21
IUPAC Name(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC[NH+]1CCN(C(=O)/C=C/c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C18H26N2O/c1-4-19-11-13-20(14-12-19)18(21)10-7-16-5-8-17(9-6-16)15(2)3/h5-10,15H,4,11-14H2,1-3H3/p+1/b10-7+
InChIKeyBTYDXIFKMKSDTM-JXMROGBWSA-O
XLogP1.57
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 102603816
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6011595
(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19295021
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 5105018
1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 4746082
(E)-1-[4-(furan-3-carbonyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 33017857
(E)-1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19331834
(E)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 39585313
(E)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 9371769
(E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 115342949
(E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 90493135
(E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 90495032

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 2168516) is (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one is CC[NH+]1CCN(C(=O)/C=C/c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is BTYDXIFKMKSDTM-JXMROGBWSA-O. The full InChI is InChI=1S/C18H26N2O/c1-4-19-11-13-20(14-12-19)18(21)10-7-16-5-8-17(9-6-16)15(2)3/h5-10,15H,4,11-14H2,1-3H3/p+1/b10-7+.
What are the key properties of (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 287.43 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 2168516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).