1-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-N,N-dimethylpropane-1,3-diamine;hydrochloride

C22H25ClN4O2 — CID 161001417

IUPAC1-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-N,N-dimethylpropane-1,3-diamine;hydrochloride
SMILESCOc1ccc2nc(-c3cc4ccccc4o3)nc(C(CCN)N(C)C)c2c1.Cl
InChIInChI=1S/C22H24N4O2.ClH/c1-26(2)18(10-11-23)21-16-13-15(27-3)8-9-17(16)24-22(25-21)20-12-14-6-4-5-7-19(14)28-20;/h4-9,12-13,18H,10-11,23H2,1-3H3;1H
InChIKeyTVXURDDFCSHKDI-UHFFFAOYSA-N
MW412.92 g/mol
LogP4.42
Rot. Bonds6

About 1-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-N,N-dimethylpropane-1,3-diamine;hydrochloride

1-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-N,N-dimethylpropane-1,3-diamine;hydrochloride (PubChem CID 161001417) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-N,N-dimethylpropane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-N,N-dimethylpropane-1,3-diamine;hydrochloride
PubChem CID161001417
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name1-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-N,N-dimethylpropane-1,3-diamine;hydrochloride
SMILESCOc1ccc2nc(-c3cc4ccccc4o3)nc(C(CCN)N(C)C)c2c1.Cl
InChIInChI=1S/C22H24N4O2.ClH/c1-26(2)18(10-11-23)21-16-13-15(27-3)8-9-17(16)24-22(25-21)20-12-14-6-4-5-7-19(14)28-20;/h4-9,12-13,18H,10-11,23H2,1-3H3;1H
InChIKeyTVXURDDFCSHKDI-UHFFFAOYSA-N
XLogP4.42
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-N,N-dimethylpropane-1,3-diamine;hydrochloride?
The IUPAC name of 1-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-N,N-dimethylpropane-1,3-diamine;hydrochloride (CID 161001417) is 1-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-N,N-dimethylpropane-1,3-diamine;hydrochloride.
What is the SMILES notation for 1-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-N,N-dimethylpropane-1,3-diamine;hydrochloride?
The canonical SMILES for 1-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-N,N-dimethylpropane-1,3-diamine;hydrochloride is COc1ccc2nc(-c3cc4ccccc4o3)nc(C(CCN)N(C)C)c2c1.Cl.
What is the InChIKey of 1-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-N,N-dimethylpropane-1,3-diamine;hydrochloride?
The InChIKey is TVXURDDFCSHKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.ClH/c1-26(2)18(10-11-23)21-16-13-15(27-3)8-9-17(16)24-22(25-21)20-12-14-6-4-5-7-19(14)28-20;/h4-9,12-13,18H,10-11,23H2,1-3H3;1H.
What are the key properties of 1-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-N,N-dimethylpropane-1,3-diamine;hydrochloride?
1-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-N,N-dimethylpropane-1,3-diamine;hydrochloride has a molecular weight of 412.92 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzofuran-2-yl)-6-methoxyquinazolin-4-yl]-N,N-dimethylpropane-1,3-diamine;hydrochloride is sourced from PubChem (CID 161001417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).