2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide

C17H25N3O4 — CID 9473476

IUPAC2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCCCN1CCCC[C@@H]1C
InChIInChI=1S/C17H25N3O4/c1-13-6-3-4-10-19(13)11-5-9-18-17(21)15-12-14(20(22)23)7-8-16(15)24-2/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyOXXXBGKQROTNLL-ZDUSSCGKSA-N
MW335.40 g/mol
LogP2.60
Rot. Bonds7

About 2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide

2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide (PubChem CID 9473476) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide
PubChem CID9473476
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCCCN1CCCC[C@@H]1C
InChIInChI=1S/C17H25N3O4/c1-13-6-3-4-10-19(13)11-5-9-18-17(21)15-12-14(20(22)23)7-8-16(15)24-2/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyOXXXBGKQROTNLL-ZDUSSCGKSA-N
XLogP2.60
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3,4-trimethoxy-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9472517
2-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119394311
N-(3-ethoxypropyl)-2-methoxy-5-nitrobenzamide
CID 27680733
2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413812
3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3565114
5-chloro-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-methoxybenzamide
CID 100529518
2-methoxy-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-3-carboxamide
CID 134003012
N-cyclopropyl-2-methoxy-5-nitrobenzamide
CID 9210144
2-chloro-5-[methoxy(methyl)sulfamoyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473795
2-methoxy-5-nitro-N-prop-2-ynylbenzamide
CID 18110111
5-(diethylsulfamoyl)-2-methyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473171
2-methoxy-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537862

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide?
The IUPAC name of 2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide (CID 9473476) is 2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide.
What is the SMILES notation for 2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide?
The canonical SMILES for 2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide is COc1ccc([N+](=O)[O-])cc1C(=O)NCCCN1CCCC[C@@H]1C.
What is the InChIKey of 2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide?
The InChIKey is OXXXBGKQROTNLL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-13-6-3-4-10-19(13)11-5-9-18-17(21)15-12-14(20(22)23)7-8-16(15)24-2/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,18,21)/t13-/m0/s1.
What are the key properties of 2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide?
2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide has a molecular weight of 335.40 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide is sourced from PubChem (CID 9473476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).