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

C23H27N3O4 — CID 60534688

IUPACN-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N2CC(C)CC(C)C2)cc1NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C23H27N3O4/c1-14-10-15(2)13-25(12-14)23(28)18-9-8-16(3)20(11-18)24-22(27)19-6-5-7-21(17(19)4)26(29)30/h5-9,11,14-15H,10,12-13H2,1-4H3,(H,24,27)
InChIKeyBXDDFIOBXFLAQE-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.58
Rot. Bonds4

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

N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-methyl-3-nitrobenzamide (PubChem CID 60534688) 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]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-methyl-3-nitrobenzamide
PubChem CID60534688
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N2CC(C)CC(C)C2)cc1NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C23H27N3O4/c1-14-10-15(2)13-25(12-14)23(28)18-9-8-16(3)20(11-18)24-22(27)19-6-5-7-21(17(19)4)26(29)30/h5-9,11,14-15H,10,12-13H2,1-4H3,(H,24,27)
InChIKeyBXDDFIOBXFLAQE-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

N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide
CID 60534600
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-hydroxy-3-methoxybenzamide
CID 112846190
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-hydroxy-5-methoxybenzamide
CID 112846199
2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide
CID 27990756
(E)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 60534867
methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
CID 7748739
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-4-methoxybutanamide
CID 51088341
N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-nitrobenzamide
CID 60569147
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 55895387
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
4-chloro-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]pyridine-2-carboxamide
CID 87026950

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-methyl-3-nitrobenzamide (CID 60534688) is N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-methyl-3-nitrobenzamide is Cc1ccc(C(=O)N2CC(C)CC(C)C2)cc1NC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-methyl-3-nitrobenzamide?
The InChIKey is BXDDFIOBXFLAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14-10-15(2)13-25(12-14)23(28)18-9-8-16(3)20(11-18)24-22(27)19-6-5-7-21(17(19)4)26(29)30/h5-9,11,14-15H,10,12-13H2,1-4H3,(H,24,27).
What are the key properties of N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-methyl-3-nitrobenzamide?
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-methyl-3-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]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 60534688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).