2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C15H25Cl2N3O4 — CID 171296803

IUPAC2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@H](c1cc([N+](=O)[O-])cc(OC)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H23N3O4.2ClH/c1-3-4-13(17-7-5-16-6-8-17)12-9-11(18(20)21)10-14(22-2)15(12)19;;/h9-10,13,16,19H,3-8H2,1-2H3;2*1H/t13-;;/m1../s1
InChIKeyXIGMWFZIZQBNBG-FFXKMJQXSA-N
MW382.29 g/mol
LogP2.90
Rot. Bonds6

About 2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride

2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171296803) has the molecular formula C15H25Cl2N3O4 and a molecular weight of 382.29 g/mol. Its IUPAC name is 2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171296803
Molecular FormulaC15H25Cl2N3O4
Molecular Weight382.29 g/mol
Exact Mass381.12
IUPAC Name2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@H](c1cc([N+](=O)[O-])cc(OC)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H23N3O4.2ClH/c1-3-4-13(17-7-5-16-6-8-17)12-9-11(18(20)21)10-14(22-2)15(12)19;;/h9-10,13,16,19H,3-8H2,1-2H3;2*1H/t13-;;/m1../s1
InChIKeyXIGMWFZIZQBNBG-FFXKMJQXSA-N
XLogP2.90
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 52.90
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'}

Analyze 2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride 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-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304163
2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride
CID 171284186
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
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxy-4-nitrophenol
CID 171296794
2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171301477
1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171290747
1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine
CID 171290746
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171307979
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)pentyl]piperazine
CID 171308285
4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171278453
4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride
CID 171167280

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171296803) is 2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is CCC[C@H](c1cc([N+](=O)[O-])cc(OC)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is XIGMWFZIZQBNBG-FFXKMJQXSA-N. The full InChI is InChI=1S/C15H23N3O4.2ClH/c1-3-4-13(17-7-5-16-6-8-17)12-9-11(18(20)21)10-14(22-2)15(12)19;;/h9-10,13,16,19H,3-8H2,1-2H3;2*1H/t13-;;/m1../s1.
What are the key properties of 2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 382.29 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171296803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).