[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C22H23N3O4 — CID 2882698

IUPAC[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C22H23N3O4/c1-22(2,27)12-11-17-3-5-18(6-4-17)21(26)24-15-13-23(14-16-24)19-7-9-20(10-8-19)25(28)29/h3-10,27H,13-16H2,1-2H3
InChIKeyOKZQFTSGJJHHIS-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.68
Rot. Bonds3

About [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2882698) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2882698
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C22H23N3O4/c1-22(2,27)12-11-17-3-5-18(6-4-17)21(26)24-15-13-23(14-16-24)19-7-9-20(10-8-19)25(28)29/h3-10,27H,13-16H2,1-2H3
InChIKeyOKZQFTSGJJHHIS-UHFFFAOYSA-N
XLogP2.68
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone 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

Filastatin
CID 2911546
1,4-Bis(4-nitrobenzoyl)piperazine
CID 3092238
1-(4-Nitrophenyl)-4-[(4-nitrophenyl)acetyl]piperazine
CID 2837966
1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-phenylethanone
CID 2837888
N-methyl-N-(2-{1-[(3-nitrophenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553632
(4-Benzylpiperazin-1-yl)(3-nitrophenyl)methanone
CID 703911
(3-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1376890
2-(4-(4-Nitrophenyl)piperazin-1-yl)-1-phenylethanone
CID 2890514
2-(4-Fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2914629
1-[4-(4-Nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 5182451
(4-Nitrophenyl)-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]methanone
CID 9864860
(4-Nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 17464868

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 2882698) is [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is OKZQFTSGJJHHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-22(2,27)12-11-17-3-5-18(6-4-17)21(26)24-15-13-23(14-16-24)19-7-9-20(10-8-19)25(28)29/h3-10,27H,13-16H2,1-2H3.
What are the key properties of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 393.44 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2882698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).