1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone

C14H20N4O3 — CID 62316930

IUPAC1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone
SMILESCN1CCN(C(=O)CNCc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H20N4O3/c1-16-5-7-17(8-6-16)14(19)11-15-10-12-3-2-4-13(9-12)18(20)21/h2-4,9,15H,5-8,10-11H2,1H3
InChIKeyAHZSGXXUOAKECG-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.46
Rot. Bonds5

About 1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone

1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone (PubChem CID 62316930) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone
PubChem CID62316930
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone
SMILESCN1CCN(C(=O)CNCc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H20N4O3/c1-16-5-7-17(8-6-16)14(19)11-15-10-12-3-2-4-13(9-12)18(20)21/h2-4,9,15H,5-8,10-11H2,1H3
InChIKeyAHZSGXXUOAKECG-UHFFFAOYSA-N
XLogP0.46
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.46
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 60903513
2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine
CID 62504529
2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid
CID 122129212
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 111487194
2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103351027
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111419624
N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111419834
2-[[3-(methoxymethyl)phenyl]methylamino]-1-pyrrolidin-1-ylethanone
CID 54896178
2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 115581331
2-[(3-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63098869
N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61207923

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone (CID 62316930) is 1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone is CN1CCN(C(=O)CNCc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone?
The InChIKey is AHZSGXXUOAKECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-16-5-7-17(8-6-16)14(19)11-15-10-12-3-2-4-13(9-12)18(20)21/h2-4,9,15H,5-8,10-11H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone?
1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone has a molecular weight of 292.34 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone is sourced from PubChem (CID 62316930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).