1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride

C17H26ClN3O3 — CID 119933342

IUPAC1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
SMILESCOc1ccc(CN2CCNCC23CCCCC3)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H25N3O3.ClH/c1-23-16-6-5-14(11-15(16)20(21)22)12-19-10-9-18-13-17(19)7-3-2-4-8-17;/h5-6,11,18H,2-4,7-10,12-13H2,1H3;1H
InChIKeyWONZTFIEHUPLHE-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.13
Rot. Bonds4

About 1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride

1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride (PubChem CID 119933342) has the molecular formula C17H26ClN3O3 and a molecular weight of 355.87 g/mol. Its IUPAC name is 1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride.

Molecular Properties

Compound Name1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
PubChem CID119933342
Molecular FormulaC17H26ClN3O3
Molecular Weight355.87 g/mol
Exact Mass355.17
IUPAC Name1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
SMILESCOc1ccc(CN2CCNCC23CCCCC3)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H25N3O3.ClH/c1-23-16-6-5-14(11-15(16)20(21)22)12-19-10-9-18-13-17(19)7-3-2-4-8-17;/h5-6,11,18H,2-4,7-10,12-13H2,1H3;1H
InChIKeyWONZTFIEHUPLHE-UHFFFAOYSA-N
XLogP3.13
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
CID 119933207
6-[(3-fluoro-4-methoxyphenyl)methyl]-6,9-diazaspiro[4.5]decane
CID 64844626
(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine
CID 82714108
1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924418
1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910353
[1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine
CID 65393807
1-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazaspiro[5.5]undecane
CID 102877776
2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine
CID 120771010
1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288630
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425
1-[(4-methoxy-3-methylphenyl)methyl]-2,2-dimethylpiperazine
CID 65463120
1-[2-(2-methoxyphenoxy)ethyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
CID 119933584

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride?
The IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride (CID 119933342) is 1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride.
What is the SMILES notation for 1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride?
The canonical SMILES for 1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride is COc1ccc(CN2CCNCC23CCCCC3)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride?
The InChIKey is WONZTFIEHUPLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3.ClH/c1-23-16-6-5-14(11-15(16)20(21)22)12-19-10-9-18-13-17(19)7-3-2-4-8-17;/h5-6,11,18H,2-4,7-10,12-13H2,1H3;1H.
What are the key properties of 1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride?
1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride has a molecular weight of 355.87 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride is sourced from PubChem (CID 119933342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).