3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C31H30BrN3O5 — CID 126314576

IUPAC3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C31H30BrN3O5/c1-2-37-28-15-22(24(32)16-29(28)38-18-20-12-13-26-27(14-20)40-19-39-26)17-33-35-30(21-8-4-3-5-9-21)34-25-11-7-6-10-23(25)31(35)36/h6-7,10-17,21H,2-5,8-9,18-19H2,1H3
InChIKeyXFTCLKNTZOETDI-UHFFFAOYSA-N
MW604.50 g/mol
LogP6.80
Rot. Bonds8

About 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126314576) has the molecular formula C31H30BrN3O5 and a molecular weight of 604.50 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126314576
Molecular FormulaC31H30BrN3O5
Molecular Weight604.50 g/mol
Exact Mass603.14
IUPAC Name3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C31H30BrN3O5/c1-2-37-28-15-22(24(32)16-29(28)38-18-20-12-13-26-27(14-20)40-19-39-26)17-33-35-30(21-8-4-3-5-9-21)34-25-11-7-6-10-23(25)31(35)36/h6-7,10-17,21H,2-5,8-9,18-19H2,1H3
InChIKeyXFTCLKNTZOETDI-UHFFFAOYSA-N
XLogP6.80
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.50
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126306998
3-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126301751
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
CID 126331530
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126302946
3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
CID 126329550
2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126305986
3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 137090029
3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126292543
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
CID 126303140
6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126317151
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
CID 126287486
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
CID 126302475

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126314576) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is XFTCLKNTZOETDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrN3O5/c1-2-37-28-15-22(24(32)16-29(28)38-18-20-12-13-26-27(14-20)40-19-39-26)17-33-35-30(21-8-4-3-5-9-21)34-25-11-7-6-10-23(25)31(35)36/h6-7,10-17,21H,2-5,8-9,18-19H2,1H3.
What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 604.50 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126314576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).