1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one

C13H17N3O3 — CID 64667803

IUPAC1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one
SMILESCc1ccc(NC2CCC(=O)N(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-9-3-5-11(12(7-9)16(18)19)14-10-4-6-13(17)15(2)8-10/h3,5,7,10,14H,4,6,8H2,1-2H3
InChIKeyBFYUGAJVGBVQNT-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.94
Rot. Bonds3

About 1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one

1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one (PubChem CID 64667803) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one.

Molecular Properties

Compound Name1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one
PubChem CID64667803
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one
SMILESCc1ccc(NC2CCC(=O)N(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-9-3-5-11(12(7-9)16(18)19)14-10-4-6-13(17)15(2)8-10/h3,5,7,10,14H,4,6,8H2,1-2H3
InChIKeyBFYUGAJVGBVQNT-UHFFFAOYSA-N
XLogP1.94
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.94
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'}

Analyze 1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1-methyl-6-oxopiperidin-3-yl)amino]-3-nitrobenzamide
CID 64669798
1-methyl-5-(2-methyl-5-nitroanilino)piperidin-2-one
CID 64667196
(6S)-2-methyl-N-(4-methyl-2-nitrophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-amine
CID 97241483
4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide
CID 64669623
5-[(6-chloro-3-nitro-2-pyridinyl)amino]-1-methylpiperidin-2-one
CID 64669439
1-(3,5-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133357093
5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one
CID 64667397
N-(4-methyl-2-nitrophenyl)thian-3-amine
CID 55129449
5-[(6-hydrazinyl-3-nitro-2-pyridinyl)amino]-1-methylpiperidin-2-one
CID 80915009
methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
CID 115671751
[4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133389526
1-methyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]piperidin-2-one
CID 79142513

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one?
The IUPAC name of 1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one (CID 64667803) is 1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one.
What is the SMILES notation for 1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one?
The canonical SMILES for 1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one is Cc1ccc(NC2CCC(=O)N(C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one?
The InChIKey is BFYUGAJVGBVQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-3-5-11(12(7-9)16(18)19)14-10-4-6-13(17)15(2)8-10/h3,5,7,10,14H,4,6,8H2,1-2H3.
What are the key properties of 1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one?
1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one has a molecular weight of 263.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one is sourced from PubChem (CID 64667803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).