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

C21H24Cl2N4O — CID 140545004

IUPACN'-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N-ethylpropane-1,3-diamine;dihydrochloride
SMILESCCNCCCNc1nc(-c2cc3ccccc3o2)nc2ccccc12.Cl.Cl
InChIInChI=1S/C21H22N4O.2ClH/c1-2-22-12-7-13-23-20-16-9-4-5-10-17(16)24-21(25-20)19-14-15-8-3-6-11-18(15)26-19;;/h3-6,8-11,14,22H,2,7,12-13H2,1H3,(H,23,24,25);2*1H
InChIKeyGISAZTUZYFFWDA-UHFFFAOYSA-N
MW419.36 g/mol
LogP5.30
Rot. Bonds7

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

N'-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N-ethylpropane-1,3-diamine;dihydrochloride (PubChem CID 140545004) has the molecular formula C21H24Cl2N4O and a molecular weight of 419.36 g/mol. Its IUPAC name is N'-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N-ethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N-ethylpropane-1,3-diamine;dihydrochloride
PubChem CID140545004
Molecular FormulaC21H24Cl2N4O
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC NameN'-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N-ethylpropane-1,3-diamine;dihydrochloride
SMILESCCNCCCNc1nc(-c2cc3ccccc3o2)nc2ccccc12.Cl.Cl
InChIInChI=1S/C21H22N4O.2ClH/c1-2-22-12-7-13-23-20-16-9-4-5-10-17(16)24-21(25-20)19-14-15-8-3-6-11-18(15)26-19;;/h3-6,8-11,14,22H,2,7,12-13H2,1H3,(H,23,24,25);2*1H
InChIKeyGISAZTUZYFFWDA-UHFFFAOYSA-N
XLogP5.30
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 55.30
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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Related Compounds

1-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N'-ethylpropane-1,3-diamine;dihydrochloride
CID 69064950
N-[2-(1-benzofuran-2-yl)pyrido[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 69071862
N',N'-dimethyl-N-[2-(5-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine;dihydrochloride
CID 69072865
N-[2-(1-benzofuran-2-yl)-7-fluoroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 69069935
N-[2-(1-benzofuran-2-yl)-7-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 24873212
N-[2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 24871817
N-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 24873093
2-(1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]quinazoline-4,8-diamine;dihydrochloride
CID 69065347
1-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N'-methylpropane-1,3-diamine;dihydrochloride
CID 69073914
N-ethyl-N'-(3-methylquinolin-2-yl)propane-1,3-diamine
CID 63229477
1-N-[2-(7-methoxy-1-benzofuran-2-yl)quinazolin-4-yl]-3-methylbutane-1,3-diamine;dihydrochloride
CID 69069295
2-phenyl-N-propylquinazolin-4-amine
CID 10244508

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N-ethylpropane-1,3-diamine;dihydrochloride (CID 140545004) is N'-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N-ethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N-ethylpropane-1,3-diamine;dihydrochloride is CCNCCCNc1nc(-c2cc3ccccc3o2)nc2ccccc12.Cl.Cl.
What is the InChIKey of N'-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is GISAZTUZYFFWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.2ClH/c1-2-22-12-7-13-23-20-16-9-4-5-10-17(16)24-21(25-20)19-14-15-8-3-6-11-18(15)26-19;;/h3-6,8-11,14,22H,2,7,12-13H2,1H3,(H,23,24,25);2*1H.
What are the key properties of N'-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N-ethylpropane-1,3-diamine;dihydrochloride?
N'-[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 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N-ethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 140545004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).