3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-propylquinazolin-4-one

C18H17N3O3 — CID 135449585

IUPAC3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H17N3O3/c1-2-5-17-20-14-7-4-3-6-13(14)18(24)21(17)19-11-12-8-9-15(22)16(23)10-12/h3-4,6-11,22-23H,2,5H2,1H3/b19-11+
InChIKeyZAGYRXCHJNKGDS-YBFXNURJSA-N
MW323.35 g/mol
LogP2.64
Rot. Bonds4

About 3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-propylquinazolin-4-one

3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-propylquinazolin-4-one (PubChem CID 135449585) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-propylquinazolin-4-one
PubChem CID135449585
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H17N3O3/c1-2-5-17-20-14-7-4-3-6-13(14)18(24)21(17)19-11-12-8-9-15(22)16(23)10-12/h3-4,6-11,22-23H,2,5H2,1H3/b19-11+
InChIKeyZAGYRXCHJNKGDS-YBFXNURJSA-N
XLogP2.64
TPSA87.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-propylquinazolin-4-one (CID 135449585) is 3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is ZAGYRXCHJNKGDS-YBFXNURJSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-2-5-17-20-14-7-4-3-6-13(14)18(24)21(17)19-11-12-8-9-15(22)16(23)10-12/h3-4,6-11,22-23H,2,5H2,1H3/b19-11+.
What are the key properties of 3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-propylquinazolin-4-one?
3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 323.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 135449585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).