3-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine

C22H17N3O2 — CID 121448956

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine
SMILES[H]/N=c1\c2ccccc2nc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H17N3O2/c23-21-17-8-4-5-9-18(17)24-22(16-6-2-1-3-7-16)25(21)13-15-10-11-19-20(12-15)27-14-26-19/h1-12,23H,13-14H2/b23-21+
InChIKeyYIVVTHZPNWEOBV-XTQSDGFTSA-N
MW355.40 g/mol
LogP3.96
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine

3-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine (PubChem CID 121448956) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine
PubChem CID121448956
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine
SMILES[H]/N=c1\c2ccccc2nc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H17N3O2/c23-21-17-8-4-5-9-18(17)24-22(16-6-2-1-3-7-16)25(21)13-15-10-11-19-20(12-15)27-14-26-19/h1-12,23H,13-14H2/b23-21+
InChIKeyYIVVTHZPNWEOBV-XTQSDGFTSA-N
XLogP3.96
TPSA60.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine (CID 121448956) is 3-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine is [H]/N=c1\c2ccccc2nc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine?
The InChIKey is YIVVTHZPNWEOBV-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H17N3O2/c23-21-17-8-4-5-9-18(17)24-22(16-6-2-1-3-7-16)25(21)13-15-10-11-19-20(12-15)27-14-26-19/h1-12,23H,13-14H2/b23-21+.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine?
3-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine has a molecular weight of 355.40 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine is sourced from PubChem (CID 121448956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).