2-[(2-methylpiperidin-4-yl)amino]-5-nitrobenzamide

C13H18N4O3 — CID 106996191

IUPAC2-[(2-methylpiperidin-4-yl)amino]-5-nitrobenzamide
SMILESCC1CC(Nc2ccc([N+](=O)[O-])cc2C(N)=O)CCN1
InChIInChI=1S/C13H18N4O3/c1-8-6-9(4-5-15-8)16-12-3-2-10(17(19)20)7-11(12)13(14)18/h2-3,7-9,15-16H,4-6H2,1H3,(H2,14,18)
InChIKeyHQWPVRNKTXHIRI-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.25
Rot. Bonds4

About 2-[(2-methylpiperidin-4-yl)amino]-5-nitrobenzamide

2-[(2-methylpiperidin-4-yl)amino]-5-nitrobenzamide (PubChem CID 106996191) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[(2-methylpiperidin-4-yl)amino]-5-nitrobenzamide.

Molecular Properties

Compound Name2-[(2-methylpiperidin-4-yl)amino]-5-nitrobenzamide
PubChem CID106996191
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-[(2-methylpiperidin-4-yl)amino]-5-nitrobenzamide
SMILESCC1CC(Nc2ccc([N+](=O)[O-])cc2C(N)=O)CCN1
InChIInChI=1S/C13H18N4O3/c1-8-6-9(4-5-15-8)16-12-3-2-10(17(19)20)7-11(12)13(14)18/h2-3,7-9,15-16H,4-6H2,1H3,(H2,14,18)
InChIKeyHQWPVRNKTXHIRI-UHFFFAOYSA-N
XLogP1.25
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.25
H-Bond Donors ≤ 53
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-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide
CID 141015249
5-nitro-2-(piperidin-3-ylamino)benzamide
CID 63318654
N-methyl-4-[(2-methylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 106995963
N-(2-methylpiperidin-4-yl)-4-nitropyridin-2-amine
CID 106996198
N-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide
CID 106739083
5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104973145
2-[(1-cyclohexylpiperidin-3-yl)amino]-5-nitrobenzamide
CID 133296202
N-(5-fluoro-2-nitrophenyl)-2-methylpiperidin-4-amine
CID 106996155
N-(2-methylpiperidin-4-yl)-6-nitroquinazolin-4-amine
CID 106996165
2-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 106739038
tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate
CID 124907561
5-amino-2-[(3-methylcyclopentyl)amino]benzamide
CID 114550804

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpiperidin-4-yl)amino]-5-nitrobenzamide?
The IUPAC name of 2-[(2-methylpiperidin-4-yl)amino]-5-nitrobenzamide (CID 106996191) is 2-[(2-methylpiperidin-4-yl)amino]-5-nitrobenzamide.
What is the SMILES notation for 2-[(2-methylpiperidin-4-yl)amino]-5-nitrobenzamide?
The canonical SMILES for 2-[(2-methylpiperidin-4-yl)amino]-5-nitrobenzamide is CC1CC(Nc2ccc([N+](=O)[O-])cc2C(N)=O)CCN1.
What is the InChIKey of 2-[(2-methylpiperidin-4-yl)amino]-5-nitrobenzamide?
The InChIKey is HQWPVRNKTXHIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-8-6-9(4-5-15-8)16-12-3-2-10(17(19)20)7-11(12)13(14)18/h2-3,7-9,15-16H,4-6H2,1H3,(H2,14,18).
What are the key properties of 2-[(2-methylpiperidin-4-yl)amino]-5-nitrobenzamide?
2-[(2-methylpiperidin-4-yl)amino]-5-nitrobenzamide has a molecular weight of 278.31 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpiperidin-4-yl)amino]-5-nitrobenzamide is sourced from PubChem (CID 106996191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).