N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride

C22H28Cl2N4O — CID 56972205

IUPACN-[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
SMILESCOc1ccc(/C=C/c2nc(NCCCN(C)C)c3ccccc3n2)cc1.Cl.Cl
InChIInChI=1S/C22H26N4O.2ClH/c1-26(2)16-6-15-23-22-19-7-4-5-8-20(19)24-21(25-22)14-11-17-9-12-18(27-3)13-10-17;;/h4-5,7-14H,6,15-16H2,1-3H3,(H,23,24,25);2*1H/b14-11+;;
InChIKeyWWIFDJIOGCGSBS-IVKCLRODSA-N
MW435.40 g/mol
LogP5.02
Rot. Bonds8

About N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride

N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride (PubChem CID 56972205) has the molecular formula C22H28Cl2N4O and a molecular weight of 435.40 g/mol. Its IUPAC name is N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
PubChem CID56972205
Molecular FormulaC22H28Cl2N4O
Molecular Weight435.40 g/mol
Exact Mass434.16
IUPAC NameN-[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
SMILESCOc1ccc(/C=C/c2nc(NCCCN(C)C)c3ccccc3n2)cc1.Cl.Cl
InChIInChI=1S/C22H26N4O.2ClH/c1-26(2)16-6-15-23-22-19-7-4-5-8-20(19)24-21(25-22)14-11-17-9-12-18(27-3)13-10-17;;/h4-5,7-14H,6,15-16H2,1-3H3,(H,23,24,25);2*1H/b14-11+;;
InChIKeyWWIFDJIOGCGSBS-IVKCLRODSA-N
XLogP5.02
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.02
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride (CID 56972205) is N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride is COc1ccc(/C=C/c2nc(NCCCN(C)C)c3ccccc3n2)cc1.Cl.Cl.
What is the InChIKey of N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is WWIFDJIOGCGSBS-IVKCLRODSA-N. The full InChI is InChI=1S/C22H26N4O.2ClH/c1-26(2)16-6-15-23-22-19-7-4-5-8-20(19)24-21(25-22)14-11-17-9-12-18(27-3)13-10-17;;/h4-5,7-14H,6,15-16H2,1-3H3,(H,23,24,25);2*1H/b14-11+;;.
What are the key properties of N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 435.40 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 56972205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).