3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one

C25H28BrN3O3 — CID 126306998

IUPAC3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCCOc1cc(Br)c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OCC
InChIInChI=1S/C25H28BrN3O3/c1-3-31-22-14-18(20(26)15-23(22)32-4-2)16-27-29-24(17-10-6-5-7-11-17)28-21-13-9-8-12-19(21)25(29)30/h8-9,12-17H,3-7,10-11H2,1-2H3
InChIKeyANVHXBIGSADEJI-UHFFFAOYSA-N
MW498.42 g/mol
LogP5.89
Rot. Bonds7

About 3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one

3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126306998) has the molecular formula C25H28BrN3O3 and a molecular weight of 498.42 g/mol. Its IUPAC name is 3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126306998
Molecular FormulaC25H28BrN3O3
Molecular Weight498.42 g/mol
Exact Mass497.13
IUPAC Name3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCCOc1cc(Br)c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OCC
InChIInChI=1S/C25H28BrN3O3/c1-3-31-22-14-18(20(26)15-23(22)32-4-2)16-27-29-24(17-10-6-5-7-11-17)28-21-13-9-8-12-19(21)25(29)30/h8-9,12-17H,3-7,10-11H2,1-2H3
InChIKeyANVHXBIGSADEJI-UHFFFAOYSA-N
XLogP5.89
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 137090029
3-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126301751
2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126305986
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314576
3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126284783
6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126317151
3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126292543
propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate
CID 126297754
3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126302253
2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126299472
6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323253
2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126297153

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126306998) is 3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is CCOc1cc(Br)c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OCC.
What is the InChIKey of 3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is ANVHXBIGSADEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O3/c1-3-31-22-14-18(20(26)15-23(22)32-4-2)16-27-29-24(17-10-6-5-7-11-17)28-21-13-9-8-12-19(21)25(29)30/h8-9,12-17H,3-7,10-11H2,1-2H3.
What are the key properties of 3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 498.42 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126306998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).