N',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine

C23H27FN4 — CID 121453105

IUPACN',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C23H27FN4/c1-3-28(4-2)17-7-16-25-23-20-8-5-6-9-21(20)26-22(27-23)15-12-18-10-13-19(24)14-11-18/h5-6,8-15H,3-4,7,16-17H2,1-2H3,(H,25,26,27)/b15-12+
InChIKeyLMXNGXSDZKZEAQ-NTCAYCPXSA-N
MW378.50 g/mol
LogP5.08
Rot. Bonds9

About N',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine

N',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 121453105) has the molecular formula C23H27FN4 and a molecular weight of 378.50 g/mol. Its IUPAC name is N',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
PubChem CID121453105
Molecular FormulaC23H27FN4
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC NameN',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C23H27FN4/c1-3-28(4-2)17-7-16-25-23-20-8-5-6-9-21(20)26-22(27-23)15-12-18-10-13-19(24)14-11-18/h5-6,8-15H,3-4,7,16-17H2,1-2H3,(H,25,26,27)/b15-12+
InChIKeyLMXNGXSDZKZEAQ-NTCAYCPXSA-N
XLogP5.08
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.08
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-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
CID 121453076
2-[2-hydroxyethyl-[3-[[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]amino]propyl]amino]ethanol
CID 69458152
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',N'-diethyl-N-(2-hydrazinylquinazolin-4-yl)propane-1,3-diamine
CID 80938208
N-ethyl-2-(2-phenylethenyl)quinazolin-4-amine
CID 58017075
N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine
CID 69150856
N',N'-diethyl-N-quinolino[4,3-b]quinoxalin-6-ylpropane-1,3-diamine
CID 134130331
2-[(E)-2-phenylethenyl]-N-(2-phenylethyl)quinazolin-4-amine
CID 5350492
N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride
CID 69150434
N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]propane-1,3-diamine
CID 121453113
(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

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine (CID 121453105) is N',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine is CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccccc12.
What is the InChIKey of N',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is LMXNGXSDZKZEAQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H27FN4/c1-3-28(4-2)17-7-16-25-23-20-8-5-6-9-21(20)26-22(27-23)15-12-18-10-13-19(24)14-11-18/h5-6,8-15H,3-4,7,16-17H2,1-2H3,(H,25,26,27)/b15-12+.
What are the key properties of N',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine?
N',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 378.50 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 121453105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).