4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol

C16H25N3O4 — CID 171279436

IUPAC4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc([C@@H](N2CCNCC2)C(C)(C)C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H25N3O4/c1-16(2,3)15(18-7-5-17-6-8-18)11-9-12(19(21)22)14(20)13(10-11)23-4/h9-10,15,17,20H,5-8H2,1-4H3/t15-/m1/s1
InChIKeyIGPFJPGUMGAPIE-OAHLLOKOSA-N
MW323.39 g/mol
LogP2.30
Rot. Bonds4

About 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol

4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol (PubChem CID 171279436) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol
PubChem CID171279436
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc([C@@H](N2CCNCC2)C(C)(C)C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H25N3O4/c1-16(2,3)15(18-7-5-17-6-8-18)11-9-12(19(21)22)14(20)13(10-11)23-4/h9-10,15,17,20H,5-8H2,1-4H3/t15-/m1/s1
InChIKeyIGPFJPGUMGAPIE-OAHLLOKOSA-N
XLogP2.30
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.30
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

4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol
CID 171273795
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171190134
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
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171288650
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol
CID 171292032
2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303811
2-chloro-4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol;dihydrochloride
CID 171296210
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171307979
(3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306169
2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171292046
1-[(1S)-2,2-dimethyl-1-(3,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273651

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol (CID 171279436) is 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol is COc1cc([C@@H](N2CCNCC2)C(C)(C)C)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol?
The InChIKey is IGPFJPGUMGAPIE-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-16(2,3)15(18-7-5-17-6-8-18)11-9-12(19(21)22)14(20)13(10-11)23-4/h9-10,15,17,20H,5-8H2,1-4H3/t15-/m1/s1.
What are the key properties of 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol?
4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol has a molecular weight of 323.39 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 171279436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).