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

C20H21N3O3 — CID 1371458

IUPAC1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc([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
InChIKeyOKVDJTNLUZMAGF-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.95
Rot. Bonds5

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

1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 1371458) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID1371458
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc([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
InChIKeyOKVDJTNLUZMAGF-UHFFFAOYSA-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

(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 39713483
(E)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 48733311
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 19331503
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
(Z)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92910452
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 39688380
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 1371458) is 1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is OKVDJTNLUZMAGF-UHFFFAOYSA-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.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
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 1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 1371458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).