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

C23H26ClFN4 — CID 121453076

IUPACN-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C23H26ClFN4/c1-3-29(4-2)15-5-14-26-23-20-16-18(24)9-12-21(20)27-22(28-23)13-8-17-6-10-19(25)11-7-17/h6-13,16H,3-5,14-15H2,1-2H3,(H,26,27,28)/b13-8+
InChIKeyAFEOYIOQTIXAMX-MDWZMJQESA-N
MW412.94 g/mol
LogP5.74
Rot. Bonds9

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

N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 121453076) has the molecular formula C23H26ClFN4 and a molecular weight of 412.94 g/mol. Its IUPAC name is N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
PubChem CID121453076
Molecular FormulaC23H26ClFN4
Molecular Weight412.94 g/mol
Exact Mass412.18
IUPAC NameN-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C23H26ClFN4/c1-3-29(4-2)15-5-14-26-23-20-16-18(24)9-12-21(20)27-22(28-23)13-8-17-6-10-19(25)11-7-17/h6-13,16H,3-5,14-15H2,1-2H3,(H,26,27,28)/b13-8+
InChIKeyAFEOYIOQTIXAMX-MDWZMJQESA-N
XLogP5.74
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 55.74
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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Related Compounds

N',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
CID 121453105
(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-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
CID 121453141
N-[2-[(E)-2-(4-ethylphenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N',N'-dipropylpropane-1,3-diamine;propane
CID 144787653
N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 121453058
N-[6-chloro-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 121453167
N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N'-ethyl-N'-methylbutane-1,4-diamine
CID 144787692
N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride
CID 21100447
4-N-[6-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
CID 14668185
N-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 162644806
7-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
CID 121453160
N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 118736489

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine (CID 121453076) is N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(Cl)cc12.
What is the InChIKey of N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is AFEOYIOQTIXAMX-MDWZMJQESA-N. The full InChI is InChI=1S/C23H26ClFN4/c1-3-29(4-2)15-5-14-26-23-20-16-18(24)9-12-21(20)27-22(28-23)13-8-17-6-10-19(25)11-7-17/h6-13,16H,3-5,14-15H2,1-2H3,(H,26,27,28)/b13-8+.
What are the key properties of N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 412.94 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 121453076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).