1-(4-prop-2-ynylpiperazin-1-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone

C46H68N4O4 — CID 159630951

IUPAC1-(4-prop-2-ynylpiperazin-1-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone
SMILESC#CCN1CCN(C(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1.C#CCN1CCN(C(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1
InChIInChI=1S/2C23H34N2O2/c2*1-7-12-24-13-15-25(16-14-24)21(26)17-27-20-10-8-19(9-11-20)23(5,6)18-22(2,3)4/h2*1,8-11H,12-18H2,2-6H3
InChIKeyMPCQTJQBDQCXGV-UHFFFAOYSA-N
MW741.07 g/mol
LogP7.11
Rot. Bonds12

About 1-(4-prop-2-ynylpiperazin-1-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone

1-(4-prop-2-ynylpiperazin-1-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone (PubChem CID 159630951) has the molecular formula C46H68N4O4 and a molecular weight of 741.07 g/mol. Its IUPAC name is 1-(4-prop-2-ynylpiperazin-1-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-(4-prop-2-ynylpiperazin-1-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone
PubChem CID159630951
Molecular FormulaC46H68N4O4
Molecular Weight741.07 g/mol
Exact Mass740.52
IUPAC Name1-(4-prop-2-ynylpiperazin-1-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone
SMILESC#CCN1CCN(C(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1.C#CCN1CCN(C(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1
InChIInChI=1S/2C23H34N2O2/c2*1-7-12-24-13-15-25(16-14-24)21(26)17-27-20-10-8-19(9-11-20)23(5,6)18-22(2,3)4/h2*1,8-11H,12-18H2,2-6H3
InChIKeyMPCQTJQBDQCXGV-UHFFFAOYSA-N
XLogP7.11
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.07
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(4-prop-2-ynylpiperazin-1-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone with MolForge

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Related Compounds

2-(4-aminophenoxy)-1-(4-prop-2-ynylpiperazin-1-yl)ethanone
CID 61114349
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
1-(4-acetylpiperazin-1-yl)-2-(4-tert-butylphenoxy)ethanone
CID 78767794
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675
2-[4-[2-(4-tert-butylphenoxy)acetyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 31426677
3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 110346834
2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 39867855
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
2-(4-fluorophenoxy)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
CID 110932543
1-[4-(2-amino-2-methylpropyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 120848140
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 113076572
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 2634555

Frequently Asked Questions

What is the IUPAC name of 1-(4-prop-2-ynylpiperazin-1-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone?
The IUPAC name of 1-(4-prop-2-ynylpiperazin-1-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone (CID 159630951) is 1-(4-prop-2-ynylpiperazin-1-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone.
What is the SMILES notation for 1-(4-prop-2-ynylpiperazin-1-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone?
The canonical SMILES for 1-(4-prop-2-ynylpiperazin-1-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone is C#CCN1CCN(C(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1.C#CCN1CCN(C(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1.
What is the InChIKey of 1-(4-prop-2-ynylpiperazin-1-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone?
The InChIKey is MPCQTJQBDQCXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H34N2O2/c2*1-7-12-24-13-15-25(16-14-24)21(26)17-27-20-10-8-19(9-11-20)23(5,6)18-22(2,3)4/h2*1,8-11H,12-18H2,2-6H3.
What are the key properties of 1-(4-prop-2-ynylpiperazin-1-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone?
1-(4-prop-2-ynylpiperazin-1-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone has a molecular weight of 741.07 g/mol, XLogP of 7.11, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-2-ynylpiperazin-1-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanone is sourced from PubChem (CID 159630951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).