2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one

C16H22N4O4 — CID 119799627

IUPAC2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
SMILESCNCC(C)C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H22N4O4/c1-12(11-17-2)15(21)18-7-9-19(10-8-18)16(22)13-3-5-14(6-4-13)20(23)24/h3-6,12,17H,7-11H2,1-2H3
InChIKeyQFSCUPAYVHTRKR-UHFFFAOYSA-N
MW334.38 g/mol
LogP0.73
Rot. Bonds5

About 2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one

2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 119799627) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
PubChem CID119799627
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
SMILESCNCC(C)C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H22N4O4/c1-12(11-17-2)15(21)18-7-9-19(10-8-18)16(22)13-3-5-14(6-4-13)20(23)24/h3-6,12,17H,7-11H2,1-2H3
InChIKeyQFSCUPAYVHTRKR-UHFFFAOYSA-N
XLogP0.73
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.73
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-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119704881
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119747803
2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one
CID 119799635
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
4-amino-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120563235
2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 119890640
2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119738850
ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone
CID 162359993
N-methyl-N'-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
CID 2918356
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one (CID 119799627) is 2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one is CNCC(C)C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is QFSCUPAYVHTRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-12(11-17-2)15(21)18-7-9-19(10-8-18)16(22)13-3-5-14(6-4-13)20(23)24/h3-6,12,17H,7-11H2,1-2H3.
What are the key properties of 2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one?
2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 334.38 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 119799627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).