2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one

C26H30IN3O2 — CID 126293081

IUPAC2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one
SMILESCC(C)(C)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I
InChIInChI=1S/C26H30IN3O2/c1-26(2,3)17-32-23-14-13-18(15-21(23)27)16-28-30-24(19-9-5-4-6-10-19)29-22-12-8-7-11-20(22)25(30)31/h7-8,11-16,19H,4-6,9-10,17H2,1-3H3
InChIKeyXLNRBXAPTVCKII-UHFFFAOYSA-N
MW543.45 g/mol
LogP6.36
Rot. Bonds5

About 2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one

2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126293081) has the molecular formula C26H30IN3O2 and a molecular weight of 543.45 g/mol. Its IUPAC name is 2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one
PubChem CID126293081
Molecular FormulaC26H30IN3O2
Molecular Weight543.45 g/mol
Exact Mass543.14
IUPAC Name2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one
SMILESCC(C)(C)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I
InChIInChI=1S/C26H30IN3O2/c1-26(2,3)17-32-23-14-13-18(15-21(23)27)16-28-30-24(19-9-5-4-6-10-19)29-22-12-8-7-11-20(22)25(30)31/h7-8,11-16,19H,4-6,9-10,17H2,1-3H3
InChIKeyXLNRBXAPTVCKII-UHFFFAOYSA-N
XLogP6.36
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.45
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126303015
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid
CID 126285694
2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid
CID 126288723
methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate
CID 126285593
propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
CID 126305846
6-bromo-2-cyclohexyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126308745
2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126306064
2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126314048
2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126309535
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
CID 126294444
4-[[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126299051
2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126298167

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one (CID 126293081) is 2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one is CC(C)(C)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I.
What is the InChIKey of 2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one?
The InChIKey is XLNRBXAPTVCKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30IN3O2/c1-26(2,3)17-32-23-14-13-18(15-21(23)27)16-28-30-24(19-9-5-4-6-10-19)29-22-12-8-7-11-20(22)25(30)31/h7-8,11-16,19H,4-6,9-10,17H2,1-3H3.
What are the key properties of 2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one?
2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 543.45 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126293081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).