2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride

C17H26ClN3O4S — CID 119394987

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCNCC1CCCN(C(=O)CSCc2ccc(OC)c([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C17H25N3O4S.ClH/c1-18-9-14-4-3-7-19(10-14)17(21)12-25-11-13-5-6-16(24-2)15(8-13)20(22)23;/h5-6,8,14,18H,3-4,7,9-12H2,1-2H3;1H
InChIKeyDYWDWOBISABAOB-UHFFFAOYSA-N
MW403.93 g/mol
LogP2.72
Rot. Bonds8

About 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 119394987) has the molecular formula C17H26ClN3O4S and a molecular weight of 403.93 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
PubChem CID119394987
Molecular FormulaC17H26ClN3O4S
Molecular Weight403.93 g/mol
Exact Mass403.13
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCNCC1CCCN(C(=O)CSCc2ccc(OC)c([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C17H25N3O4S.ClH/c1-18-9-14-4-3-7-19(10-14)17(21)12-25-11-13-5-6-16(24-2)15(8-13)20(22)23;/h5-6,8,14,18H,3-4,7,9-12H2,1-2H3;1H
InChIKeyDYWDWOBISABAOB-UHFFFAOYSA-N
XLogP2.72
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 52.72
H-Bond Donors ≤ 51
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

1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122118629
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone
CID 55605371
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide
CID 119460070
(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542171
[2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398826
(5-fluoro-2-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398683
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119396765
[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119395271
[3-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80658630
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119397988
2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55607727
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119455346

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride (CID 119394987) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride is CNCC1CCCN(C(=O)CSCc2ccc(OC)c([N+](=O)[O-])c2)C1.Cl.
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is DYWDWOBISABAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S.ClH/c1-18-9-14-4-3-7-19(10-14)17(21)12-25-11-13-5-6-16(24-2)15(8-13)20(22)23;/h5-6,8,14,18H,3-4,7,9-12H2,1-2H3;1H.
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 403.93 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119394987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).