3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide

C14H17N3O4 — CID 82989547

IUPAC3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(N2CCCC(C=O)C2)c1
InChIInChI=1S/C14H17N3O4/c1-15-14(19)11-4-5-12(17(20)21)13(7-11)16-6-2-3-10(8-16)9-18/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,15,19)
InChIKeyAZDAMBQWXZYDFI-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.37
Rot. Bonds4

About 3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide

3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide (PubChem CID 82989547) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide
PubChem CID82989547
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(N2CCCC(C=O)C2)c1
InChIInChI=1S/C14H17N3O4/c1-15-14(19)11-4-5-12(17(20)21)13(7-11)16-6-2-3-10(8-16)9-18/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,15,19)
InChIKeyAZDAMBQWXZYDFI-UHFFFAOYSA-N
XLogP1.37
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988740
N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993268
3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988879
N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993291
3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid
CID 82770518
3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988947
1-(2-methyl-3-nitrophenyl)piperidine-3-carbaldehyde
CID 63076082
3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784571
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 78998954
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide
CID 133315501

Frequently Asked Questions

What is the IUPAC name of 3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide?
The IUPAC name of 3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide (CID 82989547) is 3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide.
What is the SMILES notation for 3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide?
The canonical SMILES for 3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide is CNC(=O)c1ccc([N+](=O)[O-])c(N2CCCC(C=O)C2)c1.
What is the InChIKey of 3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide?
The InChIKey is AZDAMBQWXZYDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-15-14(19)11-4-5-12(17(20)21)13(7-11)16-6-2-3-10(8-16)9-18/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,15,19).
What are the key properties of 3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide?
3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide has a molecular weight of 291.31 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 82989547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).