3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione

C23H17N3O5 — CID 3883232

IUPAC3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H17N3O5/c27-22-18-3-1-2-4-19(18)25-23(28)26(22)24-12-15-5-8-17(9-6-15)29-13-16-7-10-20-21(11-16)31-14-30-20/h1-12H,13-14H2,(H,25,28)
InChIKeyIXNBWZDBBKPGDS-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.88
Rot. Bonds5

About 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 3883232) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID3883232
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H17N3O5/c27-22-18-3-1-2-4-19(18)25-23(28)26(22)24-12-15-5-8-17(9-6-15)29-13-16-7-10-20-21(11-16)31-14-30-20/h1-12H,13-14H2,(H,25,28)
InChIKeyIXNBWZDBBKPGDS-UHFFFAOYSA-N
XLogP2.88
TPSA94.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3873184
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126355917
3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 3892535
3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
CID 126312192
3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126301160
3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4519584
3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126359501
3-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4593191
3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126368333
3-[[4-[(4-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3654828
3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
CID 126303593
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4575125

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 3883232) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione is O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is IXNBWZDBBKPGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5/c27-22-18-3-1-2-4-19(18)25-23(28)26(22)24-12-15-5-8-17(9-6-15)29-13-16-7-10-20-21(11-16)31-14-30-20/h1-12H,13-14H2,(H,25,28).
What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 415.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3883232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).