N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C22H25ClN4O — CID 121453058

IUPACN-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc(/C=C/c2nc(NCCCN(C)C)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C22H25ClN4O/c1-27(2)14-4-13-24-22-19-15-17(23)8-11-20(19)25-21(26-22)12-7-16-5-9-18(28-3)10-6-16/h5-12,15H,4,13-14H2,1-3H3,(H,24,25,26)/b12-7+
InChIKeyFRLDFEDEWRMXBS-KPKJPENVSA-N
MW396.92 g/mol
LogP4.83
Rot. Bonds8

About N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121453058) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121453058
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC NameN-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc(/C=C/c2nc(NCCCN(C)C)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C22H25ClN4O/c1-27(2)14-4-13-24-22-19-15-17(23)8-11-20(19)25-21(26-22)12-7-16-5-9-18(28-3)10-6-16/h5-12,15H,4,13-14H2,1-3H3,(H,24,25,26)/b12-7+
InChIKeyFRLDFEDEWRMXBS-KPKJPENVSA-N
XLogP4.83
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.83
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-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 162644806
(E)-but-2-enedioic acid;N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 90647151
N-[6-chloro-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 121453167
N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
CID 121453076
N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 118736489
N-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 121402520
N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride
CID 21100447
2-[2-hydroxyethyl-[3-[[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]amino]propyl]amino]ethanol
CID 69458152
N-[(4-aminocyclohexyl)methyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride
CID 69238315
N'-[6-tert-butyl-2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine
CID 69150115
N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 162644242
4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]cyclohexane-1,4-diamine
CID 69238337

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121453058) is N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is COc1ccc(/C=C/c2nc(NCCCN(C)C)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is FRLDFEDEWRMXBS-KPKJPENVSA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-27(2)14-4-13-24-22-19-15-17(23)8-11-20(19)25-21(26-22)12-7-16-5-9-18(28-3)10-6-16/h5-12,15H,4,13-14H2,1-3H3,(H,24,25,26)/b12-7+.
What are the key properties of N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 396.92 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121453058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).