N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine

C27H29ClN4 — CID 121453078

IUPACN-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12
InChIInChI=1S/C27H29ClN4/c1-3-32(4-2)17-7-16-29-27-24-18-21-8-5-6-9-22(21)19-25(24)30-26(31-27)15-12-20-10-13-23(28)14-11-20/h5-6,8-15,18-19H,3-4,7,16-17H2,1-2H3,(H,29,30,31)/b15-12+
InChIKeyWMCBJYZKRPMMAZ-NTCAYCPXSA-N
MW445.01 g/mol
LogP6.75
Rot. Bonds9

About N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine

N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 121453078) has the molecular formula C27H29ClN4 and a molecular weight of 445.01 g/mol. Its IUPAC name is N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
PubChem CID121453078
Molecular FormulaC27H29ClN4
Molecular Weight445.01 g/mol
Exact Mass444.21
IUPAC NameN-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12
InChIInChI=1S/C27H29ClN4/c1-3-32(4-2)17-7-16-29-27-24-18-21-8-5-6-9-22(21)19-25(24)30-26(31-27)15-12-20-10-13-23(28)14-11-20/h5-6,8-15,18-19H,3-4,7,16-17H2,1-2H3,(H,29,30,31)/b15-12+
InChIKeyWMCBJYZKRPMMAZ-NTCAYCPXSA-N
XLogP6.75
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.01
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine (CID 121453078) is N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12.
What is the InChIKey of N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is WMCBJYZKRPMMAZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H29ClN4/c1-3-32(4-2)17-7-16-29-27-24-18-21-8-5-6-9-22(21)19-25(24)30-26(31-27)15-12-20-10-13-23(28)14-11-20/h5-6,8-15,18-19H,3-4,7,16-17H2,1-2H3,(H,29,30,31)/b15-12+.
What are the key properties of N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 445.01 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 121453078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).