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

C20H21N3O3 — CID 1371459

IUPAC(E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H21N3O3/c24-20(10-9-17-7-4-8-19(15-17)23(25)26)22-13-11-21(12-14-22)16-18-5-2-1-3-6-18/h1-10,15H,11-14,16H2/b10-9+
InChIKeyOKVDJTNLUZMAGF-MDZDMXLPSA-N
MW351.41 g/mol
LogP2.95
Rot. Bonds5

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

(E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 1371459) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID1371459
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H21N3O3/c24-20(10-9-17-7-4-8-19(15-17)23(25)26)22-13-11-21(12-14-22)16-18-5-2-1-3-6-18/h1-10,15H,11-14,16H2/b10-9+
InChIKeyOKVDJTNLUZMAGF-MDZDMXLPSA-N
XLogP2.95
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.95
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

1,4-Bis(4-nitrobenzoyl)piperazine
CID 3092238
b-AP15
CID 5351435
1-ethyl-6-nitroquinolin-2(1H)-one
CID 767348
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide hydrochloride
CID 14783868
1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-phenylethanone
CID 2837888
F0146-0001
CID 682151
N-methyl-N-(2-{1-[(3-nitrophenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553632
1-[(3-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 947372
1-[(4-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 2162901
1-[2-(3-Nitro-phenyl)-ethyl]-4-(3-phenyl-propyl)-piperazine
CID 10338172
1-[4-(2-Nitrophenyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 122183731
(4-Benzylpiperazin-1-yl)(3-nitrophenyl)methanone
CID 703911

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 1371459) is (E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is OKVDJTNLUZMAGF-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-20(10-9-17-7-4-8-19(15-17)23(25)26)22-13-11-21(12-14-22)16-18-5-2-1-3-6-18/h1-10,15H,11-14,16H2/b10-9+.
What are the key properties of (E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 351.41 g/mol, XLogP of 2.95, 5 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-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 1371459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).