2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide

C29H26BrN5O5 — CID 126299251

IUPAC2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide
SMILESO=C(COc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C29H26BrN5O5/c30-23-15-19(16-25(35(38)39)27(23)40-18-26(36)32-21-11-5-2-6-12-21)17-31-34-28(20-9-3-1-4-10-20)33-24-14-8-7-13-22(24)29(34)37/h2,5-8,11-17,20H,1,3-4,9-10,18H2,(H,32,36)
InChIKeyWTODRLAXEVTEFH-UHFFFAOYSA-N
MW604.46 g/mol
LogP6.01
Rot. Bonds8

About 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide

2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide (PubChem CID 126299251) has the molecular formula C29H26BrN5O5 and a molecular weight of 604.46 g/mol. Its IUPAC name is 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide
PubChem CID126299251
Molecular FormulaC29H26BrN5O5
Molecular Weight604.46 g/mol
Exact Mass603.11
IUPAC Name2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide
SMILESO=C(COc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C29H26BrN5O5/c30-23-15-19(16-25(35(38)39)27(23)40-18-26(36)32-21-11-5-2-6-12-21)17-31-34-28(20-9-3-1-4-10-20)33-24-14-8-7-13-22(24)29(34)37/h2,5-8,11-17,20H,1,3-4,9-10,18H2,(H,32,36)
InChIKeyWTODRLAXEVTEFH-UHFFFAOYSA-N
XLogP6.01
TPSA128.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.46
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
CID 126317612
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide
CID 126332771
3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126311235
2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126289813
2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126287285
2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126291843
2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
CID 126292036
2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126288789
2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126313700
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
CID 126325874
3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126301632
2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126309942

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide (CID 126299251) is 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide is O=C(COc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccccc1.
What is the InChIKey of 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide?
The InChIKey is WTODRLAXEVTEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN5O5/c30-23-15-19(16-25(35(38)39)27(23)40-18-26(36)32-21-11-5-2-6-12-21)17-31-34-28(20-9-3-1-4-10-20)33-24-14-8-7-13-22(24)29(34)37/h2,5-8,11-17,20H,1,3-4,9-10,18H2,(H,32,36).
What are the key properties of 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide?
2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide has a molecular weight of 604.46 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide is sourced from PubChem (CID 126299251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).