1-(4-acetylpiperazin-1-yl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-1-one

C15H21N5O4 — CID 133329825

IUPAC1-(4-acetylpiperazin-1-yl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-1-one
SMILESCC(=O)N1CCN(C(=O)CCNc2cc(C)c([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C15H21N5O4/c1-11-9-14(17-10-13(11)20(23)24)16-4-3-15(22)19-7-5-18(6-8-19)12(2)21/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyAAVVHCARMNERDY-UHFFFAOYSA-N
MW335.36 g/mol
LogP0.79
Rot. Bonds5

About 1-(4-acetylpiperazin-1-yl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-1-one

1-(4-acetylpiperazin-1-yl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-1-one (PubChem CID 133329825) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-1-one
PubChem CID133329825
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-1-one
SMILESCC(=O)N1CCN(C(=O)CCNc2cc(C)c([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C15H21N5O4/c1-11-9-14(17-10-13(11)20(23)24)16-4-3-15(22)19-7-5-18(6-8-19)12(2)21/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyAAVVHCARMNERDY-UHFFFAOYSA-N
XLogP0.79
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-acetylpiperazin-1-yl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-1-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

3-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
CID 115669026
3-methoxy-1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]propan-1-one
CID 133376904
5-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 107302588
4-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyridin-2-amine
CID 79173443
2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 79457851
4-methyl-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine
CID 79173434
4-methyl-5-nitro-N-(2-piperidin-1-ylpropyl)pyridin-2-amine
CID 79173745
N-[2-(1-ethylpiperidin-4-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 133340478
N-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)amino]propanamide
CID 83268573
4-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitropyridin-2-amine
CID 115669034
N-ethyl-N'-(4-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
CID 79176524
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 103989953

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-1-one (CID 133329825) is 1-(4-acetylpiperazin-1-yl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-1-one is CC(=O)N1CCN(C(=O)CCNc2cc(C)c([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-1-one?
The InChIKey is AAVVHCARMNERDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4/c1-11-9-14(17-10-13(11)20(23)24)16-4-3-15(22)19-7-5-18(6-8-19)12(2)21/h9-10H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-1-one?
1-(4-acetylpiperazin-1-yl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-1-one has a molecular weight of 335.36 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-1-one is sourced from PubChem (CID 133329825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).