N',N'-dimethyl-N-[2-(5-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine;dihydrochloride

C22H26Cl2N4O — CID 69072865

IUPACN',N'-dimethyl-N-[2-(5-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine;dihydrochloride
SMILESCc1ccc2oc(-c3nc(NCCCN(C)C)c4ccccc4n3)cc2c1.Cl.Cl
InChIInChI=1S/C22H24N4O.2ClH/c1-15-9-10-19-16(13-15)14-20(27-19)22-24-18-8-5-4-7-17(18)21(25-22)23-11-6-12-26(2)3;;/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,23,24,25);2*1H
InChIKeySLMBUJHZYQVSNC-UHFFFAOYSA-N
MW433.38 g/mol
LogP5.56
Rot. Bonds6

About N',N'-dimethyl-N-[2-(5-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine;dihydrochloride

N',N'-dimethyl-N-[2-(5-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine;dihydrochloride (PubChem CID 69072865) has the molecular formula C22H26Cl2N4O and a molecular weight of 433.38 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-(5-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-(5-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine;dihydrochloride
PubChem CID69072865
Molecular FormulaC22H26Cl2N4O
Molecular Weight433.38 g/mol
Exact Mass432.15
IUPAC NameN',N'-dimethyl-N-[2-(5-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine;dihydrochloride
SMILESCc1ccc2oc(-c3nc(NCCCN(C)C)c4ccccc4n3)cc2c1.Cl.Cl
InChIInChI=1S/C22H24N4O.2ClH/c1-15-9-10-19-16(13-15)14-20(27-19)22-24-18-8-5-4-7-17(18)21(25-22)23-11-6-12-26(2)3;;/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,23,24,25);2*1H
InChIKeySLMBUJHZYQVSNC-UHFFFAOYSA-N
XLogP5.56
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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)-7-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 24873212
N-[2-(1-benzofuran-2-yl)pyrido[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 69071862
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)-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
N'-[2-(1-benzofuran-2-yl)quinazolin-4-yl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 140545004
N',N'-dimethyl-N-[2-(1-methylindol-2-yl)quinazolin-4-yl]propane-1,3-diamine;dihydrochloride
CID 69071537
N',N'-dimethyl-N-[2-(1H-pyrrol-3-yl)quinazolin-4-yl]propane-1,3-diamine
CID 156820936
N',N'-dimethyl-N-(2-thiophen-3-ylquinazolin-4-yl)propane-1,3-diamine
CID 156820966
N-[2-(2,4-dichlorophenyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
CID 18593626
N',N'-dimethyl-N-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine
CID 24871938

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[2-(5-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of N',N'-dimethyl-N-[2-(5-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine;dihydrochloride (CID 69072865) is N',N'-dimethyl-N-[2-(5-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N',N'-dimethyl-N-[2-(5-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N',N'-dimethyl-N-[2-(5-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine;dihydrochloride is Cc1ccc2oc(-c3nc(NCCCN(C)C)c4ccccc4n3)cc2c1.Cl.Cl.
What is the InChIKey of N',N'-dimethyl-N-[2-(5-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine;dihydrochloride?
The InChIKey is SLMBUJHZYQVSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O.2ClH/c1-15-9-10-19-16(13-15)14-20(27-19)22-24-18-8-5-4-7-17(18)21(25-22)23-11-6-12-26(2)3;;/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,23,24,25);2*1H.
What are the key properties of N',N'-dimethyl-N-[2-(5-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine;dihydrochloride?
N',N'-dimethyl-N-[2-(5-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine;dihydrochloride has a molecular weight of 433.38 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[2-(5-methyl-1-benzofuran-2-yl)quinazolin-4-yl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 69072865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).