(3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone

C20H21N3O3 — CID 1376889

IUPAC(3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C20H21N3O3/c24-20(18-9-4-10-19(16-18)23(25)26)22-14-12-21(13-15-22)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2
InChIKeyNECSOLNWRBGVFQ-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.07
Rot. Bonds5

About (3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone

(3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone (PubChem CID 1376889) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
PubChem CID1376889
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C20H21N3O3/c24-20(18-9-4-10-19(16-18)23(25)26)22-14-12-21(13-15-22)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2
InChIKeyNECSOLNWRBGVFQ-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
(3-hydroxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 78785217
(2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 2839626
naphthalen-2-yl-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 3958448
[3-(dimethylamino)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6213753
(3,4-dihydroxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 113199241
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429
(3-ethoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 2970382
(3,4-dichlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1221734
(3,5-dimethylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4649458
[4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42790980
(4-bromophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1227467

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
The IUPAC name of (3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone (CID 1376889) is (3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(CC=Cc2ccccc2)CC1.
What is the InChIKey of (3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
The InChIKey is NECSOLNWRBGVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-20(18-9-4-10-19(16-18)23(25)26)22-14-12-21(13-15-22)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2.
What are the key properties of (3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
(3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone has a molecular weight of 351.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1376889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).