[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone

C19H21N3O3 — CID 707113

IUPAC[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCc1ccc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1C
InChIInChI=1S/C19H21N3O3/c1-14-6-7-17(12-15(14)2)20-8-10-21(11-9-20)19(23)16-4-3-5-18(13-16)22(24)25/h3-7,12-13H,8-11H2,1-2H3
InChIKeyQYHGRYAGLRELBC-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.17
Rot. Bonds3

About [4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone

[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 707113) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is [4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID707113
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCc1ccc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1C
InChIInChI=1S/C19H21N3O3/c1-14-6-7-17(12-15(14)2)20-8-10-21(11-9-20)19(23)16-4-3-5-18(13-16)22(24)25/h3-7,12-13H,8-11H2,1-2H3
InChIKeyQYHGRYAGLRELBC-UHFFFAOYSA-N
XLogP3.17
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 4282035
(3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46374537
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-nitrophenyl)methanone
CID 90502366
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429
[4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone
CID 69036270
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 788974
(5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 47041945
3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17368444

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone (CID 707113) is [4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone is Cc1ccc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1C.
What is the InChIKey of [4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is QYHGRYAGLRELBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-14-6-7-17(12-15(14)2)20-8-10-21(11-9-20)19(23)16-4-3-5-18(13-16)22(24)25/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of [4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 339.40 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 707113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).