N-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C22H24Cl2N4 — CID 121402520

IUPACN-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cc(/C=C/c2nc(NCCCN(C)C)c3ccc(Cl)cc3n2)ccc1Cl
InChIInChI=1S/C22H24Cl2N4/c1-15-13-16(5-9-19(15)24)6-10-21-26-20-14-17(23)7-8-18(20)22(27-21)25-11-4-12-28(2)3/h5-10,13-14H,4,11-12H2,1-3H3,(H,25,26,27)/b10-6+
InChIKeyXKUCJSXCXNOHRJ-UXBLZVDNSA-N
MW415.37 g/mol
LogP5.78
Rot. Bonds7

About N-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121402520) has the molecular formula C22H24Cl2N4 and a molecular weight of 415.37 g/mol. Its IUPAC name is N-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121402520
Molecular FormulaC22H24Cl2N4
Molecular Weight415.37 g/mol
Exact Mass414.14
IUPAC NameN-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cc(/C=C/c2nc(NCCCN(C)C)c3ccc(Cl)cc3n2)ccc1Cl
InChIInChI=1S/C22H24Cl2N4/c1-15-13-16(5-9-19(15)24)6-10-21-26-20-14-17(23)7-8-18(20)22(27-21)25-11-4-12-28(2)3/h5-10,13-14H,4,11-12H2,1-3H3,(H,25,26,27)/b10-6+
InChIKeyXKUCJSXCXNOHRJ-UXBLZVDNSA-N
XLogP5.78
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.37
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121402520) is N-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is Cc1cc(/C=C/c2nc(NCCCN(C)C)c3ccc(Cl)cc3n2)ccc1Cl.
What is the InChIKey of N-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is XKUCJSXCXNOHRJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H24Cl2N4/c1-15-13-16(5-9-19(15)24)6-10-21-26-20-14-17(23)7-8-18(20)22(27-21)25-11-4-12-28(2)3/h5-10,13-14H,4,11-12H2,1-3H3,(H,25,26,27)/b10-6+.
What are the key properties of N-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 415.37 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121402520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).