3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one

C18H17N3O3 — CID 6894412

IUPAC3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCOc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C18H17N3O3/c1-12-20-15-7-5-4-6-14(15)18(22)21(12)19-11-13-8-9-16(23-2)17(10-13)24-3/h4-11H,1-3H3/b19-11+
InChIKeyXOFQEFIJRDWXKO-YBFXNURJSA-N
MW323.35 g/mol
LogP2.60
Rot. Bonds4

About 3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one

3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one (PubChem CID 6894412) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
PubChem CID6894412
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCOc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C18H17N3O3/c1-12-20-15-7-5-4-6-14(15)18(22)21(12)19-11-13-8-9-16(23-2)17(10-13)24-3/h4-11H,1-3H3/b19-11+
InChIKeyXOFQEFIJRDWXKO-YBFXNURJSA-N
XLogP2.60
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one (CID 6894412) is 3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one is COc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of 3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is XOFQEFIJRDWXKO-YBFXNURJSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-12-20-15-7-5-4-6-14(15)18(22)21(12)19-11-13-8-9-16(23-2)17(10-13)24-3/h4-11H,1-3H3/b19-11+.
What are the key properties of 3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 323.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 6894412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).