N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide

C15H21N3O3 — CID 84926786

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H21N3O3/c1-3-17-8-4-5-13(17)10-16-15(19)12-6-7-14(18(20)21)11(2)9-12/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,16,19)
InChIKeyAZCMKMCNMVSLCY-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.12
Rot. Bonds5

About N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide (PubChem CID 84926786) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide
PubChem CID84926786
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H21N3O3/c1-3-17-8-4-5-13(17)10-16-15(19)12-6-7-14(18(20)21)11(2)9-12/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,16,19)
InChIKeyAZCMKMCNMVSLCY-UHFFFAOYSA-N
XLogP2.12
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 129065012
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 129065031
4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 129065030
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide
CID 129065076
N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide
CID 66004258
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103732194
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 3919173
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 778881
N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide
CID 106126889
3-amino-4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 61089853
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide
CID 107021319
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide
CID 43317557

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide (CID 84926786) is N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide is CCN1CCCC1CNC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide?
The InChIKey is AZCMKMCNMVSLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-17-8-4-5-13(17)10-16-15(19)12-6-7-14(18(20)21)11(2)9-12/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,16,19).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide has a molecular weight of 291.35 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 84926786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).