N-(1,3-benzodioxol-5-ylmethyl)-2-(6-bromoquinazolin-4-yl)oxyacetamide

C18H14BrN3O4 — CID 2124628

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(6-bromoquinazolin-4-yl)oxyacetamide
SMILESO=C(COc1ncnc2ccc(Br)cc12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14BrN3O4/c19-12-2-3-14-13(6-12)18(22-9-21-14)24-8-17(23)20-7-11-1-4-15-16(5-11)26-10-25-15/h1-6,9H,7-8,10H2,(H,20,23)
InChIKeyFBIIJSNGQNRLQZ-UHFFFAOYSA-N
MW416.23 g/mol
LogP2.82
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(6-bromoquinazolin-4-yl)oxyacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(6-bromoquinazolin-4-yl)oxyacetamide (PubChem CID 2124628) has the molecular formula C18H14BrN3O4 and a molecular weight of 416.23 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(6-bromoquinazolin-4-yl)oxyacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(6-bromoquinazolin-4-yl)oxyacetamide
PubChem CID2124628
Molecular FormulaC18H14BrN3O4
Molecular Weight416.23 g/mol
Exact Mass415.02
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(6-bromoquinazolin-4-yl)oxyacetamide
SMILESO=C(COc1ncnc2ccc(Br)cc12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14BrN3O4/c19-12-2-3-14-13(6-12)18(22-9-21-14)24-8-17(23)20-7-11-1-4-15-16(5-11)26-10-25-15/h1-6,9H,7-8,10H2,(H,20,23)
InChIKeyFBIIJSNGQNRLQZ-UHFFFAOYSA-N
XLogP2.82
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 52.82
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-ylmethyl)-2-(6-bromoquinazolin-4-yl)oxyacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(6-bromoquinazolin-4-yl)oxyacetamide (CID 2124628) is N-(1,3-benzodioxol-5-ylmethyl)-2-(6-bromoquinazolin-4-yl)oxyacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(6-bromoquinazolin-4-yl)oxyacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(6-bromoquinazolin-4-yl)oxyacetamide is O=C(COc1ncnc2ccc(Br)cc12)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(6-bromoquinazolin-4-yl)oxyacetamide?
The InChIKey is FBIIJSNGQNRLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O4/c19-12-2-3-14-13(6-12)18(22-9-21-14)24-8-17(23)20-7-11-1-4-15-16(5-11)26-10-25-15/h1-6,9H,7-8,10H2,(H,20,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(6-bromoquinazolin-4-yl)oxyacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-bromoquinazolin-4-yl)oxyacetamide has a molecular weight of 416.23 g/mol, XLogP of 2.82, 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-ylmethyl)-2-(6-bromoquinazolin-4-yl)oxyacetamide is sourced from PubChem (CID 2124628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).