N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide

C23H27N3O4 — CID 60534600

IUPACN-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide
SMILESCc1ccc(C(=O)N2CC(C)CC(C)C2)cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C23H27N3O4/c1-14-9-15(2)13-25(12-14)23(28)19-6-5-16(3)20(11-19)24-22(27)18-7-8-21(26(29)30)17(4)10-18/h5-8,10-11,14-15H,9,12-13H2,1-4H3,(H,24,27)
InChIKeyKTLQQMUROYGAIT-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.58
Rot. Bonds4

About N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide

N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide (PubChem CID 60534600) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide
PubChem CID60534600
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide
SMILESCc1ccc(C(=O)N2CC(C)CC(C)C2)cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C23H27N3O4/c1-14-9-15(2)13-25(12-14)23(28)19-6-5-16(3)20(11-19)24-22(27)18-7-8-21(26(29)30)17(4)10-18/h5-8,10-11,14-15H,9,12-13H2,1-4H3,(H,24,27)
InChIKeyKTLQQMUROYGAIT-UHFFFAOYSA-N
XLogP4.58
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.58
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

(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-methyl-3-nitrobenzamide
CID 60534688
4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 7365047
(E)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 60534867
N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide
CID 42944721
N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide
CID 41071027
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 55895387
4-chloro-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]pyridine-2-carboxamide
CID 87026950
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 55895253
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-4-methoxybutanamide
CID 51088341
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide
CID 7483183
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-hydroxy-5-methoxybenzamide
CID 112846199

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide (CID 60534600) is N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide is Cc1ccc(C(=O)N2CC(C)CC(C)C2)cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide?
The InChIKey is KTLQQMUROYGAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14-9-15(2)13-25(12-14)23(28)19-6-5-16(3)20(11-19)24-22(27)18-7-8-21(26(29)30)17(4)10-18/h5-8,10-11,14-15H,9,12-13H2,1-4H3,(H,24,27).
What are the key properties of N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide?
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide has a molecular weight of 409.49 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 60534600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).