1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride

C16H25Cl2N3O4 — CID 171292209

IUPAC1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23N3O4.2ClH/c1-16(2,3)15(18-6-4-17-5-7-18)11-8-13-14(23-10-22-13)9-12(11)19(20)21;;/h8-9,15,17H,4-7,10H2,1-3H3;2*1H/t15-;;/m0../s1
InChIKeyVHXZKVPDYCSMGB-CKUXDGONSA-N
MW394.30 g/mol
LogP3.16
Rot. Bonds3

About 1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride

1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride (PubChem CID 171292209) has the molecular formula C16H25Cl2N3O4 and a molecular weight of 394.30 g/mol. Its IUPAC name is 1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride
PubChem CID171292209
Molecular FormulaC16H25Cl2N3O4
Molecular Weight394.30 g/mol
Exact Mass393.12
IUPAC Name1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23N3O4.2ClH/c1-16(2,3)15(18-6-4-17-5-7-18)11-8-13-14(23-10-22-13)9-12(11)19(20)21;;/h8-9,15,17H,4-7,10H2,1-3H3;2*1H/t15-;;/m0../s1
InChIKeyVHXZKVPDYCSMGB-CKUXDGONSA-N
XLogP3.16
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
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

1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride
CID 171279559
1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride
CID 171302861
1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride
CID 171279567
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171278418
1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 171292192
(3S)-3-(6-nitro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile
CID 171306178
1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171294856
1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171290753
2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301709
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171288650
1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171294894
1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171290765

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride (CID 171292209) is 1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride is CC(C)(C)[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride?
The InChIKey is VHXZKVPDYCSMGB-CKUXDGONSA-N. The full InChI is InChI=1S/C16H23N3O4.2ClH/c1-16(2,3)15(18-6-4-17-5-7-18)11-8-13-14(23-10-22-13)9-12(11)19(20)21;;/h8-9,15,17H,4-7,10H2,1-3H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride?
1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride has a molecular weight of 394.30 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride is sourced from PubChem (CID 171292209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).