3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride

C16H25ClN4O3 — CID 119919127

IUPAC3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride
SMILESCNC1CCCN(CCC(=O)Nc2cccc([N+](=O)[O-])c2C)C1.Cl
InChIInChI=1S/C16H24N4O3.ClH/c1-12-14(6-3-7-15(12)20(22)23)18-16(21)8-10-19-9-4-5-13(11-19)17-2;/h3,6-7,13,17H,4-5,8-11H2,1-2H3,(H,18,21);1H
InChIKeyFDDIAZJMDJMFGI-UHFFFAOYSA-N
MW356.85 g/mol
LogP2.34
Rot. Bonds6

About 3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride

3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride (PubChem CID 119919127) has the molecular formula C16H25ClN4O3 and a molecular weight of 356.85 g/mol. Its IUPAC name is 3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride
PubChem CID119919127
Molecular FormulaC16H25ClN4O3
Molecular Weight356.85 g/mol
Exact Mass356.16
IUPAC Name3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride
SMILESCNC1CCCN(CCC(=O)Nc2cccc([N+](=O)[O-])c2C)C1.Cl
InChIInChI=1S/C16H24N4O3.ClH/c1-12-14(6-3-7-15(12)20(22)23)18-16(21)8-10-19-9-4-5-13(11-19)17-2;/h3,6-7,13,17H,4-5,8-11H2,1-2H3,(H,18,21);1H
InChIKeyFDDIAZJMDJMFGI-UHFFFAOYSA-N
XLogP2.34
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.34
H-Bond Donors ≤ 52
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

N-(3-fluoro-2-methylphenyl)-3-[3-(methylamino)piperidin-1-yl]propanamide
CID 119920472
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride
CID 120774908
(3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953906
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 9395316
(3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680909
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 46518150
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide
CID 29354387
3-cyclohexyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 890273
N-(2,3-dimethylphenyl)-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 62546867
3-[(2S)-2-[(1R)-1-hydroxypropyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 95331656
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 33402077
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride?
The IUPAC name of 3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride (CID 119919127) is 3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride.
What is the SMILES notation for 3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride?
The canonical SMILES for 3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride is CNC1CCCN(CCC(=O)Nc2cccc([N+](=O)[O-])c2C)C1.Cl.
What is the InChIKey of 3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride?
The InChIKey is FDDIAZJMDJMFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3.ClH/c1-12-14(6-3-7-15(12)20(22)23)18-16(21)8-10-19-9-4-5-13(11-19)17-2;/h3,6-7,13,17H,4-5,8-11H2,1-2H3,(H,18,21);1H.
What are the key properties of 3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride?
3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride is sourced from PubChem (CID 119919127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).