4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide

C13H18N4O3 — CID 62547613

IUPAC4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
SMILESCNC1CCCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18N4O3/c1-15-10-3-2-6-16(8-10)11-5-4-9(13(14)18)7-12(11)17(19)20/h4-5,7,10,15H,2-3,6,8H2,1H3,(H2,14,18)
InChIKeyBJSVKGDCKPMUMC-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.88
Rot. Bonds4

About 4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide

4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide (PubChem CID 62547613) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
PubChem CID62547613
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
SMILESCNC1CCCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18N4O3/c1-15-10-3-2-6-16(8-10)11-5-4-9(13(14)18)7-12(11)17(19)20/h4-5,7,10,15H,2-3,6,8H2,1H3,(H2,14,18)
InChIKeyBJSVKGDCKPMUMC-UHFFFAOYSA-N
XLogP0.88
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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

4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
4-(3-hydroxyazetidin-1-yl)-3-nitrobenzamide
CID 63282677
N-methyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 115300885
3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide
CID 115300934
1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine
CID 115300843
4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide
CID 24587962
4-(4-formylpiperidin-1-yl)-3-nitrobenzamide
CID 62664330
4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
CID 133355778
3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide
CID 82809979
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide?
The IUPAC name of 4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide (CID 62547613) is 4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide?
The canonical SMILES for 4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide is CNC1CCCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide?
The InChIKey is BJSVKGDCKPMUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-15-10-3-2-6-16(8-10)11-5-4-9(13(14)18)7-12(11)17(19)20/h4-5,7,10,15H,2-3,6,8H2,1H3,(H2,14,18).
What are the key properties of 4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide?
4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide has a molecular weight of 278.31 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 62547613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).