2-(4-nitrophenyl)-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide

C16H23N4O3+ — CID 7459077

IUPAC2-(4-nitrophenyl)-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide
SMILESCCC[NH+]1CCC(=NNC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H22N4O3/c1-2-9-19-10-7-14(8-11-19)17-18-16(21)12-13-3-5-15(6-4-13)20(22)23/h3-6H,2,7-12H2,1H3,(H,18,21)/p+1
InChIKeyJIPVDUIBDJLGPY-UHFFFAOYSA-O
MW319.38 g/mol
LogP0.70
Rot. Bonds6

About 2-(4-nitrophenyl)-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide

2-(4-nitrophenyl)-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide (PubChem CID 7459077) has the molecular formula C16H23N4O3+ and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide
PubChem CID7459077
Molecular FormulaC16H23N4O3+
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC Name2-(4-nitrophenyl)-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide
SMILESCCC[NH+]1CCC(=NNC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H22N4O3/c1-2-9-19-10-7-14(8-11-19)17-18-16(21)12-13-3-5-15(6-4-13)20(22)23/h3-6H,2,7-12H2,1H3,(H,18,21)/p+1
InChIKeyJIPVDUIBDJLGPY-UHFFFAOYSA-O
XLogP0.70
TPSA89.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

3-nitro-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzamide
CID 7102753
N-[(E)-(2-methylcyclohexylidene)amino]-2-(4-nitrophenyl)acetamide
CID 6384080
N-[(4-tert-butylcyclohexylidene)amino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3874040
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-(4-nitrophenyl)acetamide
CID 98192372
N-[(E)-2-bicyclo[2.2.1]heptanylideneamino]-2-(4-nitrophenyl)acetamide
CID 6090239
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)acetamide
CID 83058575
2-(4-nitrophenyl)-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 9163121
4-methyl-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzenesulfonamide
CID 7115137
N-(4-methylpiperazin-4-ium-1-yl)-2-(4-nitrophenyl)acetamide
CID 7893090
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-(4-nitrophenyl)acetamide
CID 135736270
N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 4249885

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide?
The IUPAC name of 2-(4-nitrophenyl)-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide (CID 7459077) is 2-(4-nitrophenyl)-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide?
The canonical SMILES for 2-(4-nitrophenyl)-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide is CCC[NH+]1CCC(=NNC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(4-nitrophenyl)-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide?
The InChIKey is JIPVDUIBDJLGPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N4O3/c1-2-9-19-10-7-14(8-11-19)17-18-16(21)12-13-3-5-15(6-4-13)20(22)23/h3-6H,2,7-12H2,1H3,(H,18,21)/p+1.
What are the key properties of 2-(4-nitrophenyl)-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide?
2-(4-nitrophenyl)-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide has a molecular weight of 319.38 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide is sourced from PubChem (CID 7459077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).