2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride

C16H27Cl2N3O4 — CID 171284186

IUPAC2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride
SMILESCOc1cc([N+](=O)[O-])cc([C@H](CC(C)C)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C16H25N3O4.2ClH/c1-11(2)8-14(18-6-4-17-5-7-18)13-9-12(19(21)22)10-15(23-3)16(13)20;;/h9-11,14,17,20H,4-8H2,1-3H3;2*1H/t14-;;/m0../s1
InChIKeyJBHQIAUPEOPRID-UTLKBRERSA-N
MW396.32 g/mol
LogP3.14
Rot. Bonds6

About 2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride

2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride (PubChem CID 171284186) has the molecular formula C16H27Cl2N3O4 and a molecular weight of 396.32 g/mol. Its IUPAC name is 2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride.

Molecular Properties

Compound Name2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride
PubChem CID171284186
Molecular FormulaC16H27Cl2N3O4
Molecular Weight396.32 g/mol
Exact Mass395.14
IUPAC Name2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride
SMILESCOc1cc([N+](=O)[O-])cc([C@H](CC(C)C)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C16H25N3O4.2ClH/c1-11(2)8-14(18-6-4-17-5-7-18)13-9-12(19(21)22)10-15(23-3)16(13)20;;/h9-11,14,17,20H,4-8H2,1-3H3;2*1H/t14-;;/m0../s1
InChIKeyJBHQIAUPEOPRID-UTLKBRERSA-N
XLogP3.14
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171296803
2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304163
2-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride
CID 171301507
1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171282455
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol
CID 171284161
2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171296778
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride
CID 171299307
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxy-4-nitrophenol
CID 171296794
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol
CID 171301786
3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171274515
2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171301477
3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol
CID 171301666

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride?
The IUPAC name of 2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride (CID 171284186) is 2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride.
What is the SMILES notation for 2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride?
The canonical SMILES for 2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride is COc1cc([N+](=O)[O-])cc([C@H](CC(C)C)N2CCNCC2)c1O.Cl.Cl.
What is the InChIKey of 2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride?
The InChIKey is JBHQIAUPEOPRID-UTLKBRERSA-N. The full InChI is InChI=1S/C16H25N3O4.2ClH/c1-11(2)8-14(18-6-4-17-5-7-18)13-9-12(19(21)22)10-15(23-3)16(13)20;;/h9-11,14,17,20H,4-8H2,1-3H3;2*1H/t14-;;/m0../s1.
What are the key properties of 2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride?
2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride has a molecular weight of 396.32 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride is sourced from PubChem (CID 171284186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).