2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one

C24H28N4O3 — CID 135956158

IUPAC2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCC(C)c1ccc(OCC(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C24H28N4O3/c1-17(2)18-7-9-19(10-8-18)31-16-23(29)28-13-11-27(12-14-28)15-22-25-21-6-4-3-5-20(21)24(30)26-22/h3-10,17H,11-16H2,1-2H3,(H,25,26,30)
InChIKeyWXLUXYMTQABTSE-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.77
Rot. Bonds6

About 2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one

2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135956158) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135956158
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCC(C)c1ccc(OCC(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C24H28N4O3/c1-17(2)18-7-9-19(10-8-18)31-16-23(29)28-13-11-27(12-14-28)15-22-25-21-6-4-3-5-20(21)24(30)26-22/h3-10,17H,11-16H2,1-2H3,(H,25,26,30)
InChIKeyWXLUXYMTQABTSE-UHFFFAOYSA-N
XLogP2.77
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135775925
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429215
2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135930616
2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135899756
2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135891492
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 136868764
1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 90506459
2-[(4-propylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135802761
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135480830
4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 9109359

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135956158) is 2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one is CC(C)c1ccc(OCC(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is WXLUXYMTQABTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-17(2)18-7-9-19(10-8-18)31-16-23(29)28-13-11-27(12-14-28)15-22-25-21-6-4-3-5-20(21)24(30)26-22/h3-10,17H,11-16H2,1-2H3,(H,25,26,30).
What are the key properties of 2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 420.51 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135956158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).