2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C31H31BrN4O4 — CID 126332667

IUPAC2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C31H31BrN4O4/c1-20-8-12-24(13-9-20)34-29(37)19-40-27-15-10-21(16-28(27)39-2)18-33-36-30(22-6-4-3-5-7-22)35-26-14-11-23(32)17-25(26)31(36)38/h8-18,22H,3-7,19H2,1-2H3,(H,34,37)
InChIKeyLMKGAIDWGNOEPT-UHFFFAOYSA-N
MW603.52 g/mol
LogP6.42
Rot. Bonds8

About 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126332667) has the molecular formula C31H31BrN4O4 and a molecular weight of 603.52 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID126332667
Molecular FormulaC31H31BrN4O4
Molecular Weight603.52 g/mol
Exact Mass602.15
IUPAC Name2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C31H31BrN4O4/c1-20-8-12-24(13-9-20)34-29(37)19-40-27-15-10-21(16-28(27)39-2)18-33-36-30(22-6-4-3-5-7-22)35-26-14-11-23(32)17-25(26)31(36)38/h8-18,22H,3-7,19H2,1-2H3,(H,34,37)
InChIKeyLMKGAIDWGNOEPT-UHFFFAOYSA-N
XLogP6.42
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.52
LogP ≤ 56.42
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

2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126316661
2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126319916
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]-N-(4-methylphenyl)acetamide
CID 126320406
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126309959
2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126308600
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126318835
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126338835
2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126320241
2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126333357
2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126285445
6-bromo-2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126321413
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(2-methylphenyl)acetamide
CID 126327135

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126332667) is 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is LMKGAIDWGNOEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrN4O4/c1-20-8-12-24(13-9-20)34-29(37)19-40-27-15-10-21(16-28(27)39-2)18-33-36-30(22-6-4-3-5-7-22)35-26-14-11-23(32)17-25(26)31(36)38/h8-18,22H,3-7,19H2,1-2H3,(H,34,37).
What are the key properties of 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 603.52 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126332667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).