N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide

C13H17N3O3 — CID 86879051

IUPACN-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)C1
InChIInChI=1S/C13H17N3O3/c1-9-5-6-15(8-9)12-4-3-10(16(18)19)7-11(12)13(17)14-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyKTYPKQCDTBZROW-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.80
Rot. Bonds3

About N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide

N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide (PubChem CID 86879051) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
PubChem CID86879051
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)C1
InChIInChI=1S/C13H17N3O3/c1-9-5-6-15(8-9)12-4-3-10(16(18)19)7-11(12)13(17)14-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyKTYPKQCDTBZROW-UHFFFAOYSA-N
XLogP1.80
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-[4-[acetyl(methyl)amino]piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133305484
2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133454478
ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide
CID 87021183
2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide
CID 86947115
N-methyl-5-nitro-2-(3-pyrazol-1-ylpiperidin-1-yl)benzamide
CID 133275709
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide
CID 133499059
1-[2-(methylcarbamoyl)-4-nitrophenyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 133305531
N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 9209368
2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide
CID 40676199
N-(4-carbamoylphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26252989

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide?
The IUPAC name of N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide (CID 86879051) is N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide.
What is the SMILES notation for N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide?
The canonical SMILES for N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)C1.
What is the InChIKey of N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide?
The InChIKey is KTYPKQCDTBZROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-5-6-15(8-9)12-4-3-10(16(18)19)7-11(12)13(17)14-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,14,17).
What are the key properties of N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide?
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide has a molecular weight of 263.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 86879051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).