2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one

C21H22N4O3 — CID 135399475

IUPAC2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2ccccc12
InChIInChI=1S/C21H22N4O3/c26-21-16-3-1-2-4-17(16)22-20(23-21)13-25-9-7-24(8-10-25)12-15-5-6-18-19(11-15)28-14-27-18/h1-6,11H,7-10,12-14H2,(H,22,23,26)
InChIKeyACLJJFRJGODIAV-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.97
Rot. Bonds4

About 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one

2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135399475) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135399475
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2ccccc12
InChIInChI=1S/C21H22N4O3/c26-21-16-3-1-2-4-17(16)22-20(23-21)13-25-9-7-24(8-10-25)12-15-5-6-18-19(11-15)28-14-27-18/h1-6,11H,7-10,12-14H2,(H,22,23,26)
InChIKeyACLJJFRJGODIAV-UHFFFAOYSA-N
XLogP1.97
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135399475) is 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2ccccc12.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is ACLJJFRJGODIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-21-16-3-1-2-4-17(16)22-20(23-21)13-25-9-7-24(8-10-25)12-15-5-6-18-19(11-15)28-14-27-18/h1-6,11H,7-10,12-14H2,(H,22,23,26).
What are the key properties of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 378.43 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135399475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).