2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one

C22H28N4O+2 — CID 135811796

About 2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one

2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 135811796) has the molecular formula C22H28N4O+2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one
• PubChem CID: 135811796
• Molecular Formula: C22H28N4O+2
• Molecular Weight: 364.49 g/mol
• Exact Mass: 364.23
• IUPAC Name: 2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one
• SMILES: Cc1cccc(C[NH+]2CC[NH+]([C@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)c1
• InChI: InChI=1S/C22H26N4O/c1-16-6-5-7-18(14-16)15-25-10-12-26(13-11-25)17(2)21-23-20-9-4-3-8-19(20)22(27)24-21/h3-9,14,17H,10-13,15H2,1-2H3,(H,23,24,27)/p+2/t17-/m1/s1
• InChIKey: IEHYXJULPGGEHH-QGZVFWFLSA-P
• XLogP: 0.28
• TPSA: 54.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.49
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one?

The IUPAC name of 2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one (CID 135811796) is 2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one.

What is the SMILES notation for 2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one?

The canonical SMILES for 2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one is Cc1cccc(C[NH+]2CC[NH+]([C@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)c1.

What is the InChIKey of 2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one?

The InChIKey is IEHYXJULPGGEHH-QGZVFWFLSA-P. The full InChI is InChI=1S/C22H26N4O/c1-16-6-5-7-18(14-16)15-25-10-12-26(13-11-25)17(2)21-23-20-9-4-3-8-19(20)22(27)24-21/h3-9,14,17H,10-13,15H2,1-2H3,(H,23,24,27)/p+2/t17-/m1/s1.

What are the key properties of 2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one?

2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 364.49 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135811796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).