1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one

C20H21N3O4 — CID 133285421

IUPAC1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H21N3O4/c1-2-19(24)22-12-10-21(11-13-22)17-9-8-16(14-18(17)23(26)27)20(25)15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3
InChIKeyRDQUFGJDYZVWEA-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.88
Rot. Bonds5

About 1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one

1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 133285421) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
PubChem CID133285421
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H21N3O4/c1-2-19(24)22-12-10-21(11-13-22)17-9-8-16(14-18(17)23(26)27)20(25)15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3
InChIKeyRDQUFGJDYZVWEA-UHFFFAOYSA-N
XLogP2.88
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.88
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-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]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

[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 60505996
[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24680542
1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 133285328
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
[4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36726079
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 60598827
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
CID 15205892

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one (CID 133285421) is 1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is RDQUFGJDYZVWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-2-19(24)22-12-10-21(11-13-22)17-9-8-16(14-18(17)23(26)27)20(25)15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3.
What are the key properties of 1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one?
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 367.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 133285421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).