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

C20H20N4O5 — CID 2839626

IUPAC(2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C20H20N4O5/c25-20(18-9-8-17(23(26)27)15-19(18)24(28)29)22-13-11-21(12-14-22)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2
InChIKeyJQDFPCJJXCFNRP-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.97
Rot. Bonds6

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

(2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone (PubChem CID 2839626) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is (2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
PubChem CID2839626
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name(2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C20H20N4O5/c25-20(18-9-8-17(23(26)27)15-19(18)24(28)29)22-13-11-21(12-14-22)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2
InChIKeyJQDFPCJJXCFNRP-UHFFFAOYSA-N
XLogP2.97
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1376889
(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 18104706
N-hydroxy-5-nitro-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]benzamide
CID 73084633
(2-methylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 755573
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile
CID 6066961
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
CID 85336779
(2-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4177112
1,3-dimethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrimidine-2,4-dione
CID 84557073
[4-[(3-nitrophenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42790980
(3,5-dimethylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4649458

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
The IUPAC name of (2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone (CID 2839626) is (2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
The canonical SMILES for (2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCN(CC=Cc2ccccc2)CC1.
What is the InChIKey of (2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
The InChIKey is JQDFPCJJXCFNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c25-20(18-9-8-17(23(26)27)15-19(18)24(28)29)22-13-11-21(12-14-22)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2.
What are the key properties of (2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
(2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone has a molecular weight of 396.40 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2839626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).