(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone

C15H20N2O3 — CID 2857981

IUPAC(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CC(C)CC(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O3/c1-10-6-11(2)9-16(8-10)15(18)13-4-5-14(17(19)20)12(3)7-13/h4-5,7,10-11H,6,8-9H2,1-3H3
InChIKeyYQVFNVMYAHQUOB-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.02
Rot. Bonds2

About (3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone

(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone (PubChem CID 2857981) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
PubChem CID2857981
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CC(C)CC(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O3/c1-10-6-11(2)9-16(8-10)15(18)13-4-5-14(17(19)20)12(3)7-13/h4-5,7,10-11H,6,8-9H2,1-3H3
InChIKeyYQVFNVMYAHQUOB-UHFFFAOYSA-N
XLogP3.02
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 63393046
(3,5-dimethylpiperidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103951623
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
(4-amino-3-methylphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 30076126
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 103677808
[2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone
CID 81208302
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 46579816
(3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95336608
methyl 1-(3-methyl-4-nitrobenzoyl)piperidine-4-carboxylate
CID 884120

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of (3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone (CID 2857981) is (3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for (3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for (3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)N2CC(C)CC(C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of (3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is YQVFNVMYAHQUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10-6-11(2)9-16(8-10)15(18)13-4-5-14(17(19)20)12(3)7-13/h4-5,7,10-11H,6,8-9H2,1-3H3.
What are the key properties of (3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 276.34 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 2857981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).