2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(3-methoxypropyl)benzo[g]quinazolin-4-amine

C24H22ClN3O — CID 118736572

IUPAC2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(3-methoxypropyl)benzo[g]quinazolin-4-amine
SMILESCOCCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12
InChIInChI=1S/C24H22ClN3O/c1-29-14-4-13-26-24-21-15-18-5-2-3-6-19(18)16-22(21)27-23(28-24)12-9-17-7-10-20(25)11-8-17/h2-3,5-12,15-16H,4,13-14H2,1H3,(H,26,27,28)/b12-9+
InChIKeyDURBPTOEENKJRD-FMIVXFBMSA-N
MW403.91 g/mol
LogP6.06
Rot. Bonds7

About 2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(3-methoxypropyl)benzo[g]quinazolin-4-amine

2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(3-methoxypropyl)benzo[g]quinazolin-4-amine (PubChem CID 118736572) has the molecular formula C24H22ClN3O and a molecular weight of 403.91 g/mol. Its IUPAC name is 2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(3-methoxypropyl)benzo[g]quinazolin-4-amine.

Molecular Properties

Compound Name2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(3-methoxypropyl)benzo[g]quinazolin-4-amine
PubChem CID118736572
Molecular FormulaC24H22ClN3O
Molecular Weight403.91 g/mol
Exact Mass403.15
IUPAC Name2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(3-methoxypropyl)benzo[g]quinazolin-4-amine
SMILESCOCCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12
InChIInChI=1S/C24H22ClN3O/c1-29-14-4-13-26-24-21-15-18-5-2-3-6-19(18)16-22(21)27-23(28-24)12-9-17-7-10-20(25)11-8-17/h2-3,5-12,15-16H,4,13-14H2,1H3,(H,26,27,28)/b12-9+
InChIKeyDURBPTOEENKJRD-FMIVXFBMSA-N
XLogP6.06
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 56.06
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-(3-methoxypropyl)benzo[g]quinazolin-4-amine?
The IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(3-methoxypropyl)benzo[g]quinazolin-4-amine (CID 118736572) is 2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(3-methoxypropyl)benzo[g]quinazolin-4-amine.
What is the SMILES notation for 2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(3-methoxypropyl)benzo[g]quinazolin-4-amine?
The canonical SMILES for 2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(3-methoxypropyl)benzo[g]quinazolin-4-amine is COCCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12.
What is the InChIKey of 2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(3-methoxypropyl)benzo[g]quinazolin-4-amine?
The InChIKey is DURBPTOEENKJRD-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H22ClN3O/c1-29-14-4-13-26-24-21-15-18-5-2-3-6-19(18)16-22(21)27-23(28-24)12-9-17-7-10-20(25)11-8-17/h2-3,5-12,15-16H,4,13-14H2,1H3,(H,26,27,28)/b12-9+.
What are the key properties of 2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(3-methoxypropyl)benzo[g]quinazolin-4-amine?
2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(3-methoxypropyl)benzo[g]quinazolin-4-amine has a molecular weight of 403.91 g/mol, XLogP of 6.06, 7 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-(3-methoxypropyl)benzo[g]quinazolin-4-amine is sourced from PubChem (CID 118736572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).