3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide

C19H21N3O3 — CID 56559110

IUPAC3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(N3CCC(C)C3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O3/c1-13-9-10-21(12-13)17-6-4-16(5-7-17)20-19(23)15-3-8-18(22(24)25)14(2)11-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,23)
InChIKeyMKTSMAAFEIAIDJ-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.00
Rot. Bonds4

About 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide

3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide (PubChem CID 56559110) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide
PubChem CID56559110
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(N3CCC(C)C3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O3/c1-13-9-10-21(12-13)17-6-4-16(5-7-17)20-19(23)15-3-8-18(22(24)25)14(2)11-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,23)
InChIKeyMKTSMAAFEIAIDJ-UHFFFAOYSA-N
XLogP4.00
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.00
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

4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 21229734
3-methyl-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-nitrobenzamide
CID 40922070
N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide
CID 41071027
4-[(4-methylphenyl)sulfamoyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56557769
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7584549
N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide
CID 155697179
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide
CID 58964227
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 56556326
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
4-chloro-3-(methanesulfonamido)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56557508
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide
CID 17111905

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide (CID 56559110) is 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide is Cc1cc(C(=O)Nc2ccc(N3CCC(C)C3)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide?
The InChIKey is MKTSMAAFEIAIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13-9-10-21(12-13)17-6-4-16(5-7-17)20-19(23)15-3-8-18(22(24)25)14(2)11-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,23).
What are the key properties of 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide?
3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide has a molecular weight of 339.40 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 56559110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).