1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride

C17H29Cl2N3O4 — CID 171282455

IUPAC1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCOc1cc([C@H](CC(C)C)N2CCNCC2)c([N+](=O)[O-])cc1OC.Cl.Cl
InChIInChI=1S/C17H27N3O4.2ClH/c1-12(2)9-14(19-7-5-18-6-8-19)13-10-16(23-3)17(24-4)11-15(13)20(21)22;;/h10-12,14,18H,5-9H2,1-4H3;2*1H/t14-;;/m0../s1
InChIKeyPHKCGFGQTZHWHL-UTLKBRERSA-N
MW410.34 g/mol
LogP3.45
Rot. Bonds7

About 1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride

1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride (PubChem CID 171282455) has the molecular formula C17H29Cl2N3O4 and a molecular weight of 410.34 g/mol. Its IUPAC name is 1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
PubChem CID171282455
Molecular FormulaC17H29Cl2N3O4
Molecular Weight410.34 g/mol
Exact Mass409.15
IUPAC Name1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCOc1cc([C@H](CC(C)C)N2CCNCC2)c([N+](=O)[O-])cc1OC.Cl.Cl
InChIInChI=1S/C17H27N3O4.2ClH/c1-12(2)9-14(19-7-5-18-6-8-19)13-10-16(23-3)17(24-4)11-15(13)20(21)22;;/h10-12,14,18H,5-9H2,1-4H3;2*1H/t14-;;/m0../s1
InChIKeyPHKCGFGQTZHWHL-UTLKBRERSA-N
XLogP3.45
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 53.45
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)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine
CID 171311221
1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171282435
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine
CID 171295054
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)pentyl]piperazine
CID 171308285
2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride
CID 171284186
1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171290791
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride
CID 171299307
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol
CID 171301786
1-[(1S)-1-(2,5-dimethoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171274130
1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 171282438
1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171295065
3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171274515

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride (CID 171282455) is 1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride is COc1cc([C@H](CC(C)C)N2CCNCC2)c([N+](=O)[O-])cc1OC.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride?
The InChIKey is PHKCGFGQTZHWHL-UTLKBRERSA-N. The full InChI is InChI=1S/C17H27N3O4.2ClH/c1-12(2)9-14(19-7-5-18-6-8-19)13-10-16(23-3)17(24-4)11-15(13)20(21)22;;/h10-12,14,18H,5-9H2,1-4H3;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride?
1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride has a molecular weight of 410.34 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171282455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).