3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-cyclohexylquinazolin-4-one

C22H20ClN3O3 — CID 126285874

IUPAC3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C22H20ClN3O3/c23-17-11-20-19(28-13-29-20)10-15(17)12-24-26-21(14-6-2-1-3-7-14)25-18-9-5-4-8-16(18)22(26)27/h4-5,8-12,14H,1-3,6-7,13H2
InChIKeyIMZYMKKUURODEO-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.71
Rot. Bonds3

About 3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-cyclohexylquinazolin-4-one

3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126285874) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126285874
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C22H20ClN3O3/c23-17-11-20-19(28-13-29-20)10-15(17)12-24-26-21(14-6-2-1-3-7-14)25-18-9-5-4-8-16(18)22(26)27/h4-5,8-12,14H,1-3,6-7,13H2
InChIKeyIMZYMKKUURODEO-UHFFFAOYSA-N
XLogP4.71
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.71
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-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126302946
2-cyclohexyl-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126284648
2-cyclohexyl-3-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126312948
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
[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126307849
2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126298167
2-cyclohexyl-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]quinazolin-4-one
CID 126311649
2-cyclohexyl-3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126294015
3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
CID 126329550
3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126297056
6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331207

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126285874) is 3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is IMZYMKKUURODEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c23-17-11-20-19(28-13-29-20)10-15(17)12-24-26-21(14-6-2-1-3-7-14)25-18-9-5-4-8-16(18)22(26)27/h4-5,8-12,14H,1-3,6-7,13H2.
What are the key properties of 3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-cyclohexylquinazolin-4-one?
3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 409.87 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126285874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).