(3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone

C14H19N3O3 — CID 79507363

IUPAC(3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCNC(C)(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-10-8-11(4-5-12(10)17(19)20)13(18)16-7-6-15-14(2,3)9-16/h4-5,8,15H,6-7,9H2,1-3H3
InChIKeyFNWGRVHBBNSKPV-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.73
Rot. Bonds2

About (3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone

(3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone (PubChem CID 79507363) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name(3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone
PubChem CID79507363
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCNC(C)(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-10-8-11(4-5-12(10)17(19)20)13(18)16-7-6-15-14(2,3)9-16/h4-5,8,15H,6-7,9H2,1-3H3
InChIKeyFNWGRVHBBNSKPV-UHFFFAOYSA-N
XLogP1.73
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
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

(4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 112706000
(3,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 79506096
(3,3-dimethylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 79015249
(3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone
CID 82993428
4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione
CID 66083788
(3,4-dichlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79015493
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
(2,5-dimethylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79506872

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of (3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone (CID 79507363) is (3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for (3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for (3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)N2CCNC(C)(C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of (3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is FNWGRVHBBNSKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10-8-11(4-5-12(10)17(19)20)13(18)16-7-6-15-14(2,3)9-16/h4-5,8,15H,6-7,9H2,1-3H3.
What are the key properties of (3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
(3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 277.32 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 79507363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).