4-(1,3-benzodioxol-5-ylmethyl)-2-(2-propoxyphenyl)quinazolin-5-amine

C25H23N3O3 — CID 152714961

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-2-(2-propoxyphenyl)quinazolin-5-amine
SMILESCCCOc1ccccc1-c1nc(Cc2ccc3c(c2)OCO3)c2c(N)cccc2n1
InChIInChI=1S/C25H23N3O3/c1-2-12-29-21-9-4-3-6-17(21)25-27-19-8-5-7-18(26)24(19)20(28-25)13-16-10-11-22-23(14-16)31-15-30-22/h3-11,14H,2,12-13,15,26H2,1H3
InChIKeyZUKDDXCZQPSGNZ-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.99
Rot. Bonds6

About 4-(1,3-benzodioxol-5-ylmethyl)-2-(2-propoxyphenyl)quinazolin-5-amine

4-(1,3-benzodioxol-5-ylmethyl)-2-(2-propoxyphenyl)quinazolin-5-amine (PubChem CID 152714961) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-2-(2-propoxyphenyl)quinazolin-5-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-2-(2-propoxyphenyl)quinazolin-5-amine
PubChem CID152714961
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-2-(2-propoxyphenyl)quinazolin-5-amine
SMILESCCCOc1ccccc1-c1nc(Cc2ccc3c(c2)OCO3)c2c(N)cccc2n1
InChIInChI=1S/C25H23N3O3/c1-2-12-29-21-9-4-3-6-17(21)25-27-19-8-5-7-18(26)24(19)20(28-25)13-16-10-11-22-23(14-16)31-15-30-22/h3-11,14H,2,12-13,15,26H2,1H3
InChIKeyZUKDDXCZQPSGNZ-UHFFFAOYSA-N
XLogP4.99
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2-(2-propoxyphenyl)quinazolin-5-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2-(2-propoxyphenyl)quinazolin-5-amine (CID 152714961) is 4-(1,3-benzodioxol-5-ylmethyl)-2-(2-propoxyphenyl)quinazolin-5-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-2-(2-propoxyphenyl)quinazolin-5-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-2-(2-propoxyphenyl)quinazolin-5-amine is CCCOc1ccccc1-c1nc(Cc2ccc3c(c2)OCO3)c2c(N)cccc2n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-2-(2-propoxyphenyl)quinazolin-5-amine?
The InChIKey is ZUKDDXCZQPSGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-2-12-29-21-9-4-3-6-17(21)25-27-19-8-5-7-18(26)24(19)20(28-25)13-16-10-11-22-23(14-16)31-15-30-22/h3-11,14H,2,12-13,15,26H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-2-(2-propoxyphenyl)quinazolin-5-amine?
4-(1,3-benzodioxol-5-ylmethyl)-2-(2-propoxyphenyl)quinazolin-5-amine has a molecular weight of 413.48 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-2-(2-propoxyphenyl)quinazolin-5-amine is sourced from PubChem (CID 152714961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).