2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol

C16H25N3O4 — CID 171307979

IUPAC2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol
SMILESCCCC[C@H](c1cc(OC)c(O)c([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C16H25N3O4/c1-3-4-5-13(18-8-6-17-7-9-18)12-10-14(19(21)22)16(20)15(11-12)23-2/h10-11,13,17,20H,3-9H2,1-2H3/t13-/m1/s1
InChIKeySECOCKVARSYYIC-CYBMUJFWSA-N
MW323.39 g/mol
LogP2.45
Rot. Bonds7

About 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol

2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol (PubChem CID 171307979) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol
PubChem CID171307979
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol
SMILESCCCC[C@H](c1cc(OC)c(O)c([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C16H25N3O4/c1-3-4-5-13(18-8-6-17-7-9-18)12-10-14(19(21)22)16(20)15(11-12)23-2/h10-11,13,17,20H,3-9H2,1-2H3/t13-/m1/s1
InChIKeySECOCKVARSYYIC-CYBMUJFWSA-N
XLogP2.45
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
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

3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
CID 171308750
(3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306169
2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303811
2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171308702
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)pentyl]piperazine
CID 171308285
2-methoxy-6-nitro-4-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171279403
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171292025
4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol
CID 171279436
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol
CID 171292032
2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307896
2-methoxy-4-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171308957
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171190134

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol?
The IUPAC name of 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol (CID 171307979) is 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol.
What is the SMILES notation for 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol?
The canonical SMILES for 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol is CCCC[C@H](c1cc(OC)c(O)c([N+](=O)[O-])c1)N1CCNCC1.
What is the InChIKey of 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol?
The InChIKey is SECOCKVARSYYIC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-3-4-5-13(18-8-6-17-7-9-18)12-10-14(19(21)22)16(20)15(11-12)23-2/h10-11,13,17,20H,3-9H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol?
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol has a molecular weight of 323.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol is sourced from PubChem (CID 171307979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).