N-(1,3-benzodioxol-5-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-amine

C24H19N3O3 — CID 155538413

IUPACN-(1,3-benzodioxol-5-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-amine
SMILESCOc1ccccc1/C=C/c1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1
InChIInChI=1S/C24H19N3O3/c1-28-20-9-5-2-6-16(20)10-13-23-26-19-8-4-3-7-18(19)24(27-23)25-17-11-12-21-22(14-17)30-15-29-21/h2-14H,15H2,1H3,(H,25,26,27)/b13-10+
InChIKeyOVDBDNFZYMESOZ-JLHYYAGUSA-N
MW397.43 g/mol
LogP5.28
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-amine

N-(1,3-benzodioxol-5-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-amine (PubChem CID 155538413) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-amine
PubChem CID155538413
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-amine
SMILESCOc1ccccc1/C=C/c1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1
InChIInChI=1S/C24H19N3O3/c1-28-20-9-5-2-6-16(20)10-13-23-26-19-8-4-3-7-18(19)24(27-23)25-17-11-12-21-22(14-17)30-15-29-21/h2-14H,15H2,1H3,(H,25,26,27)/b13-10+
InChIKeyOVDBDNFZYMESOZ-JLHYYAGUSA-N
XLogP5.28
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-amine (CID 155538413) is N-(1,3-benzodioxol-5-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-amine is COc1ccccc1/C=C/c1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-amine?
The InChIKey is OVDBDNFZYMESOZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H19N3O3/c1-28-20-9-5-2-6-16(20)10-13-23-26-19-8-4-3-7-18(19)24(27-23)25-17-11-12-21-22(14-17)30-15-29-21/h2-14H,15H2,1H3,(H,25,26,27)/b13-10+.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-amine?
N-(1,3-benzodioxol-5-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-amine has a molecular weight of 397.43 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-amine is sourced from PubChem (CID 155538413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).