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

C13H18N4O3 — CID 82988740

IUPAC3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(N2CCCC(N)C2)c1
InChIInChI=1S/C13H18N4O3/c1-15-13(18)9-4-5-11(17(19)20)12(7-9)16-6-2-3-10(14)8-16/h4-5,7,10H,2-3,6,8,14H2,1H3,(H,15,18)
InChIKeyALTDEKSNWAFUKI-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.88
Rot. Bonds3

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

3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide (PubChem CID 82988740) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide
PubChem CID82988740
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(N2CCCC(N)C2)c1
InChIInChI=1S/C13H18N4O3/c1-15-13(18)9-4-5-11(17(19)20)12(7-9)16-6-2-3-10(14)8-16/h4-5,7,10H,2-3,6,8,14H2,1H3,(H,15,18)
InChIKeyALTDEKSNWAFUKI-UHFFFAOYSA-N
XLogP0.88
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.88
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

3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82989547
N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993268
3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988879
3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid
CID 82770518
N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993291
3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784571
3-(4-aminopiperidin-1-yl)-N-ethyl-4-nitrobenzamide
CID 82990100
3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988947
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 78998954
N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide
CID 133315501
(3R)-1-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 102985903
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide?
The IUPAC name of 3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide (CID 82988740) is 3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide.
What is the SMILES notation for 3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide?
The canonical SMILES for 3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide is CNC(=O)c1ccc([N+](=O)[O-])c(N2CCCC(N)C2)c1.
What is the InChIKey of 3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide?
The InChIKey is ALTDEKSNWAFUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-15-13(18)9-4-5-11(17(19)20)12(7-9)16-6-2-3-10(14)8-16/h4-5,7,10H,2-3,6,8,14H2,1H3,(H,15,18).
What are the key properties of 3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide?
3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide has a molecular weight of 278.31 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 82988740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).