2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide

C14H20N4O3 — CID 133454540

IUPAC2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide
SMILESCN1CCCC(CNc2ccc([N+](=O)[O-])cc2C(N)=O)C1
InChIInChI=1S/C14H20N4O3/c1-17-6-2-3-10(9-17)8-16-13-5-4-11(18(20)21)7-12(13)14(15)19/h4-5,7,10,16H,2-3,6,8-9H2,1H3,(H2,15,19)
InChIKeyZWMVSQRKGRMRLF-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.45
Rot. Bonds5

About 2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide

2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide (PubChem CID 133454540) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide.

Molecular Properties

Compound Name2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide
PubChem CID133454540
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide
SMILESCN1CCCC(CNc2ccc([N+](=O)[O-])cc2C(N)=O)C1
InChIInChI=1S/C14H20N4O3/c1-17-6-2-3-10(9-17)8-16-13-5-4-11(18(20)21)7-12(13)14(15)19/h4-5,7,10,16H,2-3,6,8-9H2,1H3,(H2,15,19)
InChIKeyZWMVSQRKGRMRLF-UHFFFAOYSA-N
XLogP1.45
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.45
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

2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline
CID 63734085
2-hydrazinyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitrobenzamide
CID 62237807
2,4-difluoro-5-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62654718
3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62656715
2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid
CID 79082131
3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile
CID 104713599
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide
CID 63267846
5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104973145
2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide
CID 133271563
5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline
CID 62656010
2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide
CID 133327327
tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate
CID 124907561

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide?
The IUPAC name of 2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide (CID 133454540) is 2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide.
What is the SMILES notation for 2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide?
The canonical SMILES for 2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide is CN1CCCC(CNc2ccc([N+](=O)[O-])cc2C(N)=O)C1.
What is the InChIKey of 2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide?
The InChIKey is ZWMVSQRKGRMRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-17-6-2-3-10(9-17)8-16-13-5-4-11(18(20)21)7-12(13)14(15)19/h4-5,7,10,16H,2-3,6,8-9H2,1H3,(H2,15,19).
What are the key properties of 2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide?
2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide has a molecular weight of 292.34 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide is sourced from PubChem (CID 133454540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).