3-aminopropyl-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-dimethylazanium

C22H25N4O2+ — CID 66980027

IUPAC3-aminopropyl-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-dimethylazanium
SMILESCOc1ccc2nc(-c3cc4ccccc4o3)nc([N+](C)(C)CCCN)c2c1
InChIInChI=1S/C22H25N4O2/c1-26(2,12-6-11-23)22-17-14-16(27-3)9-10-18(17)24-21(25-22)20-13-15-7-4-5-8-19(15)28-20/h4-5,7-10,13-14H,6,11-12,23H2,1-3H3/q+1
InChIKeyXPXBJIWEDAHTGB-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.97
Rot. Bonds6

About 3-aminopropyl-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-dimethylazanium

3-aminopropyl-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-dimethylazanium (PubChem CID 66980027) has the molecular formula C22H25N4O2+ and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-aminopropyl-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-dimethylazanium.

Molecular Properties

Compound Name3-aminopropyl-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-dimethylazanium
PubChem CID66980027
Molecular FormulaC22H25N4O2+
Molecular Weight377.47 g/mol
Exact Mass377.20
IUPAC Name3-aminopropyl-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-dimethylazanium
SMILESCOc1ccc2nc(-c3cc4ccccc4o3)nc([N+](C)(C)CCCN)c2c1
InChIInChI=1S/C22H25N4O2/c1-26(2,12-6-11-23)22-17-14-16(27-3)9-10-18(17)24-21(25-22)20-13-15-7-4-5-8-19(15)28-20/h4-5,7-10,13-14H,6,11-12,23H2,1-3H3/q+1
InChIKeyXPXBJIWEDAHTGB-UHFFFAOYSA-N
XLogP3.97
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-dimethylazanium?
The IUPAC name of 3-aminopropyl-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-dimethylazanium (CID 66980027) is 3-aminopropyl-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-dimethylazanium.
What is the SMILES notation for 3-aminopropyl-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-dimethylazanium?
The canonical SMILES for 3-aminopropyl-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-dimethylazanium is COc1ccc2nc(-c3cc4ccccc4o3)nc([N+](C)(C)CCCN)c2c1.
What is the InChIKey of 3-aminopropyl-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-dimethylazanium?
The InChIKey is XPXBJIWEDAHTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N4O2/c1-26(2,12-6-11-23)22-17-14-16(27-3)9-10-18(17)24-21(25-22)20-13-15-7-4-5-8-19(15)28-20/h4-5,7-10,13-14H,6,11-12,23H2,1-3H3/q+1.
What are the key properties of 3-aminopropyl-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-dimethylazanium?
3-aminopropyl-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-dimethylazanium has a molecular weight of 377.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-dimethylazanium is sourced from PubChem (CID 66980027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).