1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C15H19N3O3 — CID 898287

IUPAC1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCCN1CCN(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H19N3O3/c1-2-16-9-11-17(12-10-16)15(19)8-5-13-3-6-14(7-4-13)18(20)21/h3-8H,2,9-12H2,1H3
InChIKeyUACONXXWPQMFNU-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.77
Rot. Bonds4

About 1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one

1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 898287) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID898287
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCCN1CCN(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H19N3O3/c1-2-16-9-11-17(12-10-16)15(19)8-5-13-3-6-14(7-4-13)18(20)21/h3-8H,2,9-12H2,1H3
InChIKeyUACONXXWPQMFNU-UHFFFAOYSA-N
XLogP1.77
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478
(Z)-3-(4-nitrophenyl)-N-[2-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 92966725
1-(4-ethylpiperazin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3440273
(E)-3-(4-ethoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 8922087
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 39713483
(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45426903
methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 102603155
(E)-3-(4-bromophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 5342193
4-fluoro-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzamide
CID 29200385
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 103900422
2-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 5341912

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 898287) is 1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one is CCN1CCN(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is UACONXXWPQMFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-2-16-9-11-17(12-10-16)15(19)8-5-13-3-6-14(7-4-13)18(20)21/h3-8H,2,9-12H2,1H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 289.33 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 898287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).