1-N-[2-(7-methoxy-1-benzofuran-2-yl)quinazolin-4-yl]-3-methylbutane-1,3-diamine;dihydrochloride

C22H26Cl2N4O2 — CID 69069295

IUPAC1-N-[2-(7-methoxy-1-benzofuran-2-yl)quinazolin-4-yl]-3-methylbutane-1,3-diamine;dihydrochloride
SMILESCOc1cccc2cc(-c3nc(NCCC(C)(C)N)c4ccccc4n3)oc12.Cl.Cl
InChIInChI=1S/C22H24N4O2.2ClH/c1-22(2,23)11-12-24-20-15-8-4-5-9-16(15)25-21(26-20)18-13-14-7-6-10-17(27-3)19(14)28-18;;/h4-10,13H,11-12,23H2,1-3H3,(H,24,25,26);2*1H
InChIKeyFYEFLOUEXFDJRI-UHFFFAOYSA-N
MW449.38 g/mol
LogP5.43
Rot. Bonds6

About 1-N-[2-(7-methoxy-1-benzofuran-2-yl)quinazolin-4-yl]-3-methylbutane-1,3-diamine;dihydrochloride

1-N-[2-(7-methoxy-1-benzofuran-2-yl)quinazolin-4-yl]-3-methylbutane-1,3-diamine;dihydrochloride (PubChem CID 69069295) has the molecular formula C22H26Cl2N4O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-N-[2-(7-methoxy-1-benzofuran-2-yl)quinazolin-4-yl]-3-methylbutane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound Name1-N-[2-(7-methoxy-1-benzofuran-2-yl)quinazolin-4-yl]-3-methylbutane-1,3-diamine;dihydrochloride
PubChem CID69069295
Molecular FormulaC22H26Cl2N4O2
Molecular Weight449.38 g/mol
Exact Mass448.14
IUPAC Name1-N-[2-(7-methoxy-1-benzofuran-2-yl)quinazolin-4-yl]-3-methylbutane-1,3-diamine;dihydrochloride
SMILESCOc1cccc2cc(-c3nc(NCCC(C)(C)N)c4ccccc4n3)oc12.Cl.Cl
InChIInChI=1S/C22H24N4O2.2ClH/c1-22(2,23)11-12-24-20-15-8-4-5-9-16(15)25-21(26-20)18-13-14-7-6-10-17(27-3)19(14)28-18;;/h4-10,13H,11-12,23H2,1-3H3,(H,24,25,26);2*1H
InChIKeyFYEFLOUEXFDJRI-UHFFFAOYSA-N
XLogP5.43
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(7-methoxy-1-benzofuran-2-yl)quinazolin-4-yl]-3-methylbutane-1,3-diamine;dihydrochloride?
The IUPAC name of 1-N-[2-(7-methoxy-1-benzofuran-2-yl)quinazolin-4-yl]-3-methylbutane-1,3-diamine;dihydrochloride (CID 69069295) is 1-N-[2-(7-methoxy-1-benzofuran-2-yl)quinazolin-4-yl]-3-methylbutane-1,3-diamine;dihydrochloride.
What is the SMILES notation for 1-N-[2-(7-methoxy-1-benzofuran-2-yl)quinazolin-4-yl]-3-methylbutane-1,3-diamine;dihydrochloride?
The canonical SMILES for 1-N-[2-(7-methoxy-1-benzofuran-2-yl)quinazolin-4-yl]-3-methylbutane-1,3-diamine;dihydrochloride is COc1cccc2cc(-c3nc(NCCC(C)(C)N)c4ccccc4n3)oc12.Cl.Cl.
What is the InChIKey of 1-N-[2-(7-methoxy-1-benzofuran-2-yl)quinazolin-4-yl]-3-methylbutane-1,3-diamine;dihydrochloride?
The InChIKey is FYEFLOUEXFDJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.2ClH/c1-22(2,23)11-12-24-20-15-8-4-5-9-16(15)25-21(26-20)18-13-14-7-6-10-17(27-3)19(14)28-18;;/h4-10,13H,11-12,23H2,1-3H3,(H,24,25,26);2*1H.
What are the key properties of 1-N-[2-(7-methoxy-1-benzofuran-2-yl)quinazolin-4-yl]-3-methylbutane-1,3-diamine;dihydrochloride?
1-N-[2-(7-methoxy-1-benzofuran-2-yl)quinazolin-4-yl]-3-methylbutane-1,3-diamine;dihydrochloride has a molecular weight of 449.38 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(7-methoxy-1-benzofuran-2-yl)quinazolin-4-yl]-3-methylbutane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 69069295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).