1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone

C15H21N3O3 — CID 104613484

IUPAC1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N(C)C2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-11(19)14-10-13(4-5-15(14)18(20)21)17(3)12-6-8-16(2)9-7-12/h4-5,10,12H,6-9H2,1-3H3
InChIKeyXMBBSQLMWPZAAY-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.33
Rot. Bonds4

About 1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone

1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone (PubChem CID 104613484) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone
PubChem CID104613484
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N(C)C2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-11(19)14-10-13(4-5-15(14)18(20)21)17(3)12-6-8-16(2)9-7-12/h4-5,10,12H,6-9H2,1-3H3
InChIKeyXMBBSQLMWPZAAY-UHFFFAOYSA-N
XLogP2.33
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone 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

5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 61404765
1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone
CID 104613695
1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104613534
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
CID 104613562
[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol
CID 28963539
1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 112754463
1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 114538234
2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile
CID 113433123
[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 154212904
N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline
CID 133288077
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
CID 104613698

Frequently Asked Questions

What is the IUPAC name of 1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone (CID 104613484) is 1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone is CC(=O)c1cc(N(C)C2CCN(C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone?
The InChIKey is XMBBSQLMWPZAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11(19)14-10-13(4-5-15(14)18(20)21)17(3)12-6-8-16(2)9-7-12/h4-5,10,12H,6-9H2,1-3H3.
What are the key properties of 1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone?
1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone has a molecular weight of 291.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).