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

C23H27ClN4O2 — CID 162644806

IUPACN-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc(/C=C/c2nc(NCCCN(C)C)c3cc(Cl)ccc3n2)cc1OC
InChIInChI=1S/C23H27ClN4O2/c1-28(2)13-5-12-25-23-18-15-17(24)8-9-19(18)26-22(27-23)11-7-16-6-10-20(29-3)21(14-16)30-4/h6-11,14-15H,5,12-13H2,1-4H3,(H,25,26,27)/b11-7+
InChIKeyDGGQTZOSMCRNOV-YRNVUSSQSA-N
MW426.95 g/mol
LogP4.83
Rot. Bonds9

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

N-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 162644806) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is N-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID162644806
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC NameN-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc(/C=C/c2nc(NCCCN(C)C)c3cc(Cl)ccc3n2)cc1OC
InChIInChI=1S/C23H27ClN4O2/c1-28(2)13-5-12-25-23-18-15-17(24)8-9-19(18)26-22(27-23)11-7-16-6-10-20(29-3)21(14-16)30-4/h6-11,14-15H,5,12-13H2,1-4H3,(H,25,26,27)/b11-7+
InChIKeyDGGQTZOSMCRNOV-YRNVUSSQSA-N
XLogP4.83
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 162644806) is N-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is COc1ccc(/C=C/c2nc(NCCCN(C)C)c3cc(Cl)ccc3n2)cc1OC.
What is the InChIKey of N-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is DGGQTZOSMCRNOV-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-28(2)13-5-12-25-23-18-15-17(24)8-9-19(18)26-22(27-23)11-7-16-6-10-20(29-3)21(14-16)30-4/h6-11,14-15H,5,12-13H2,1-4H3,(H,25,26,27)/b11-7+.
What are the key properties of N-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 426.95 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 162644806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).