1-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N'-ethylpropane-1,3-diamine;dihydrochloride

C21H24Cl2N4O — CID 69064950

IUPAC1-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N'-ethylpropane-1,3-diamine;dihydrochloride
SMILESCCNCCC(N)c1nc(-c2cc3ccccc3o2)nc2ccccc12.Cl.Cl
InChIInChI=1S/C21H22N4O.2ClH/c1-2-23-12-11-16(22)20-15-8-4-5-9-17(15)24-21(25-20)19-13-14-7-3-6-10-18(14)26-19;;/h3-10,13,16,23H,2,11-12,22H2,1H3;2*1H
InChIKeyOXPANJUDUXZFDO-UHFFFAOYSA-N
MW419.36 g/mol
LogP4.89
Rot. Bonds6

About 1-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N'-ethylpropane-1,3-diamine;dihydrochloride

1-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N'-ethylpropane-1,3-diamine;dihydrochloride (PubChem CID 69064950) has the molecular formula C21H24Cl2N4O and a molecular weight of 419.36 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N'-ethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound Name1-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N'-ethylpropane-1,3-diamine;dihydrochloride
PubChem CID69064950
Molecular FormulaC21H24Cl2N4O
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name1-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N'-ethylpropane-1,3-diamine;dihydrochloride
SMILESCCNCCC(N)c1nc(-c2cc3ccccc3o2)nc2ccccc12.Cl.Cl
InChIInChI=1S/C21H22N4O.2ClH/c1-2-23-12-11-16(22)20-15-8-4-5-9-17(15)24-21(25-20)19-13-14-7-3-6-10-18(14)26-19;;/h3-10,13,16,23H,2,11-12,22H2,1H3;2*1H
InChIKeyOXPANJUDUXZFDO-UHFFFAOYSA-N
XLogP4.89
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N'-ethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of 1-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N'-ethylpropane-1,3-diamine;dihydrochloride (CID 69064950) is 1-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N'-ethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for 1-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N'-ethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for 1-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N'-ethylpropane-1,3-diamine;dihydrochloride is CCNCCC(N)c1nc(-c2cc3ccccc3o2)nc2ccccc12.Cl.Cl.
What is the InChIKey of 1-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N'-ethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is OXPANJUDUXZFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.2ClH/c1-2-23-12-11-16(22)20-15-8-4-5-9-17(15)24-21(25-20)19-13-14-7-3-6-10-18(14)26-19;;/h3-10,13,16,23H,2,11-12,22H2,1H3;2*1H.
What are the key properties of 1-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N'-ethylpropane-1,3-diamine;dihydrochloride?
1-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N'-ethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 419.36 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N'-ethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 69064950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).