(2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one

C20H25N3O3 — CID 23634425

IUPAC(2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccccc1[N+](=O)[O-])N1CCN(C2CCCC2)CC1
InChIInChI=1S/C20H25N3O3/c24-20(22-15-13-21(14-16-22)18-9-3-4-10-18)12-6-2-8-17-7-1-5-11-19(17)23(25)26/h1-2,5-8,11-12,18H,3-4,9-10,13-16H2/b8-2+,12-6+
InChIKeyNHJKEXDXBUKOIQ-CAOUKYIASA-N
MW355.44 g/mol
LogP3.25
Rot. Bonds5

About (2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one

(2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one (PubChem CID 23634425) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one
PubChem CID23634425
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccccc1[N+](=O)[O-])N1CCN(C2CCCC2)CC1
InChIInChI=1S/C20H25N3O3/c24-20(22-15-13-21(14-16-22)18-9-3-4-10-18)12-6-2-8-17-7-1-5-11-19(17)23(25)26/h1-2,5-8,11-12,18H,3-4,9-10,13-16H2/b8-2+,12-6+
InChIKeyNHJKEXDXBUKOIQ-CAOUKYIASA-N
XLogP3.25
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.25
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one (CID 23634425) is (2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one is O=C(/C=C/C=C/c1ccccc1[N+](=O)[O-])N1CCN(C2CCCC2)CC1.
What is the InChIKey of (2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one?
The InChIKey is NHJKEXDXBUKOIQ-CAOUKYIASA-N. The full InChI is InChI=1S/C20H25N3O3/c24-20(22-15-13-21(14-16-22)18-9-3-4-10-18)12-6-2-8-17-7-1-5-11-19(17)23(25)26/h1-2,5-8,11-12,18H,3-4,9-10,13-16H2/b8-2+,12-6+.
What are the key properties of (2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one?
(2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one has a molecular weight of 355.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one is sourced from PubChem (CID 23634425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).