3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one

C22H25N4O2+ — CID 8642405

IUPAC3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESCc1ccccc1C[NH+]1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1
InChIInChI=1S/C22H24N4O2/c1-17-6-2-3-7-18(17)14-24-10-12-25(13-11-24)21(27)15-26-16-23-20-9-5-4-8-19(20)22(26)28/h2-9,16H,10-15H2,1H3/p+1
InChIKeyPHNHQAIIJKWCAD-UHFFFAOYSA-O
MW377.47 g/mol
LogP0.63
Rot. Bonds4

About 3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one

3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one (PubChem CID 8642405) has the molecular formula C22H25N4O2+ and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
PubChem CID8642405
Molecular FormulaC22H25N4O2+
Molecular Weight377.47 g/mol
Exact Mass377.20
IUPAC Name3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESCc1ccccc1C[NH+]1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1
InChIInChI=1S/C22H24N4O2/c1-17-6-2-3-7-18(17)14-24-10-12-25(13-11-24)21(27)15-26-16-23-20-9-5-4-8-19(20)22(26)28/h2-9,16H,10-15H2,1H3/p+1
InChIKeyPHNHQAIIJKWCAD-UHFFFAOYSA-O
XLogP0.63
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 8642933
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CID 2079949
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
N-tert-butyl-2-[4-[2-(4-oxoquinazolin-3-yl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 8671777
3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one
CID 7632354
3-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 55847594
3-[2-[4-(2-hydroxybutyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 56803097
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856
3-(3-methyl-2-oxobutyl)quinazolin-4-one
CID 78949362
3-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 42907612
1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone
CID 9092211
3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one
CID 56809684

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one (CID 8642405) is 3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one is Cc1ccccc1C[NH+]1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1.
What is the InChIKey of 3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one?
The InChIKey is PHNHQAIIJKWCAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N4O2/c1-17-6-2-3-7-18(17)14-24-10-12-25(13-11-24)21(27)15-26-16-23-20-9-5-4-8-19(20)22(26)28/h2-9,16H,10-15H2,1H3/p+1.
What are the key properties of 3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one?
3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one has a molecular weight of 377.47 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 8642405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).