[2,2-dimethyl-3-oxo-3-(4-propylpiperazin-1-yl)propyl] nitrate

C12H23N3O4 — CID 173160766

IUPAC[2,2-dimethyl-3-oxo-3-(4-propylpiperazin-1-yl)propyl] nitrate
SMILESCCCN1CCN(C(=O)C(C)(C)CO[N+](=O)[O-])CC1
InChIInChI=1S/C12H23N3O4/c1-4-5-13-6-8-14(9-7-13)11(16)12(2,3)10-19-15(17)18/h4-10H2,1-3H3
InChIKeyOHVGYZIMHZJVHD-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.78
Rot. Bonds6

About [2,2-dimethyl-3-oxo-3-(4-propylpiperazin-1-yl)propyl] nitrate

[2,2-dimethyl-3-oxo-3-(4-propylpiperazin-1-yl)propyl] nitrate (PubChem CID 173160766) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is [2,2-dimethyl-3-oxo-3-(4-propylpiperazin-1-yl)propyl] nitrate.

Molecular Properties

Compound Name[2,2-dimethyl-3-oxo-3-(4-propylpiperazin-1-yl)propyl] nitrate
PubChem CID173160766
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name[2,2-dimethyl-3-oxo-3-(4-propylpiperazin-1-yl)propyl] nitrate
SMILESCCCN1CCN(C(=O)C(C)(C)CO[N+](=O)[O-])CC1
InChIInChI=1S/C12H23N3O4/c1-4-5-13-6-8-14(9-7-13)11(16)12(2,3)10-19-15(17)18/h4-10H2,1-3H3
InChIKeyOHVGYZIMHZJVHD-UHFFFAOYSA-N
XLogP0.78
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2,2-dimethyl-3-oxo-3-(4-propylpiperazin-1-yl)propyl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-4-(2-methylpentan-2-yloxy)-1-(4-propylpiperazin-1-yl)butan-1-one
CID 166151966
2-(4-acetylpiperazin-1-yl)ethyl nitrate
CID 123616419
methyl 3-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]propanoate
CID 78918272
1-(4-propylpiperazin-1-yl)ethanone;tungsten
CID 59834183
4-propylpiperazine-1-carboxamide
CID 16792615
1-(aziridin-1-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 89072510
ethane;1-(4-propylpiperazin-1-yl)propan-1-one
CID 171788369
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 63656391
2-ethoxy-1-(4-propylpiperazin-1-yl)ethanone
CID 60708281
2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-2-methylpentan-1-one
CID 119838581
2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 21301798
3-(tert-butylamino)-1-(4-propylpiperazin-1-yl)propan-1-one
CID 60849525

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-oxo-3-(4-propylpiperazin-1-yl)propyl] nitrate?
The IUPAC name of [2,2-dimethyl-3-oxo-3-(4-propylpiperazin-1-yl)propyl] nitrate (CID 173160766) is [2,2-dimethyl-3-oxo-3-(4-propylpiperazin-1-yl)propyl] nitrate.
What is the SMILES notation for [2,2-dimethyl-3-oxo-3-(4-propylpiperazin-1-yl)propyl] nitrate?
The canonical SMILES for [2,2-dimethyl-3-oxo-3-(4-propylpiperazin-1-yl)propyl] nitrate is CCCN1CCN(C(=O)C(C)(C)CO[N+](=O)[O-])CC1.
What is the InChIKey of [2,2-dimethyl-3-oxo-3-(4-propylpiperazin-1-yl)propyl] nitrate?
The InChIKey is OHVGYZIMHZJVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-4-5-13-6-8-14(9-7-13)11(16)12(2,3)10-19-15(17)18/h4-10H2,1-3H3.
What are the key properties of [2,2-dimethyl-3-oxo-3-(4-propylpiperazin-1-yl)propyl] nitrate?
[2,2-dimethyl-3-oxo-3-(4-propylpiperazin-1-yl)propyl] nitrate has a molecular weight of 273.33 g/mol, XLogP of 0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-oxo-3-(4-propylpiperazin-1-yl)propyl] nitrate is sourced from PubChem (CID 173160766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).