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

C15H19N3O4 — CID 51165773

IUPAC2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H19N3O4/c1-11(2)14(19)16-7-9-17(10-8-16)15(20)12-3-5-13(6-4-12)18(21)22/h3-6,11H,7-10H2,1-2H3
InChIKeyAFZLAFGOJCNSPP-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.54
Rot. Bonds3

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

2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 51165773) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
PubChem CID51165773
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H19N3O4/c1-11(2)14(19)16-7-9-17(10-8-16)15(20)12-3-5-13(6-4-12)18(21)22/h3-6,11H,7-10H2,1-2H3
InChIKeyAFZLAFGOJCNSPP-UHFFFAOYSA-N
XLogP1.54
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
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'}

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Related Compounds

[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 119799627
2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one
CID 119799635
2-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 110365423
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone
CID 162359993
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
4-amino-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120563235
1-(4-acetylpiperazin-1-yl)-2-cyclopentyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 46024051
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
N-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 110800200
2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 110800282

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one (CID 51165773) is 2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is AFZLAFGOJCNSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-11(2)14(19)16-7-9-17(10-8-16)15(20)12-3-5-13(6-4-12)18(21)22/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one?
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 305.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 51165773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).