2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(2-methoxyethyl)benzo[g]quinazolin-4-amine

C23H20ClN3O — CID 118736570

IUPAC2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(2-methoxyethyl)benzo[g]quinazolin-4-amine
SMILESCOCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12
InChIInChI=1S/C23H20ClN3O/c1-28-13-12-25-23-20-14-17-4-2-3-5-18(17)15-21(20)26-22(27-23)11-8-16-6-9-19(24)10-7-16/h2-11,14-15H,12-13H2,1H3,(H,25,26,27)/b11-8+
InChIKeyGJDHIESSKKDVND-DHZHZOJOSA-N
MW389.89 g/mol
LogP5.67
Rot. Bonds6

About 2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(2-methoxyethyl)benzo[g]quinazolin-4-amine

2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(2-methoxyethyl)benzo[g]quinazolin-4-amine (PubChem CID 118736570) has the molecular formula C23H20ClN3O and a molecular weight of 389.89 g/mol. Its IUPAC name is 2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(2-methoxyethyl)benzo[g]quinazolin-4-amine.

Molecular Properties

Compound Name2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(2-methoxyethyl)benzo[g]quinazolin-4-amine
PubChem CID118736570
Molecular FormulaC23H20ClN3O
Molecular Weight389.89 g/mol
Exact Mass389.13
IUPAC Name2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(2-methoxyethyl)benzo[g]quinazolin-4-amine
SMILESCOCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12
InChIInChI=1S/C23H20ClN3O/c1-28-13-12-25-23-20-14-17-4-2-3-5-18(17)15-21(20)26-22(27-23)11-8-16-6-9-19(24)10-7-16/h2-11,14-15H,12-13H2,1H3,(H,25,26,27)/b11-8+
InChIKeyGJDHIESSKKDVND-DHZHZOJOSA-N
XLogP5.67
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.89
LogP ≤ 55.67
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 2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(2-methoxyethyl)benzo[g]quinazolin-4-amine?
The IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(2-methoxyethyl)benzo[g]quinazolin-4-amine (CID 118736570) is 2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(2-methoxyethyl)benzo[g]quinazolin-4-amine.
What is the SMILES notation for 2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(2-methoxyethyl)benzo[g]quinazolin-4-amine?
The canonical SMILES for 2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(2-methoxyethyl)benzo[g]quinazolin-4-amine is COCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12.
What is the InChIKey of 2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(2-methoxyethyl)benzo[g]quinazolin-4-amine?
The InChIKey is GJDHIESSKKDVND-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H20ClN3O/c1-28-13-12-25-23-20-14-17-4-2-3-5-18(17)15-21(20)26-22(27-23)11-8-16-6-9-19(24)10-7-16/h2-11,14-15H,12-13H2,1H3,(H,25,26,27)/b11-8+.
What are the key properties of 2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(2-methoxyethyl)benzo[g]quinazolin-4-amine?
2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(2-methoxyethyl)benzo[g]quinazolin-4-amine has a molecular weight of 389.89 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(2-methoxyethyl)benzo[g]quinazolin-4-amine is sourced from PubChem (CID 118736570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).