N'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide

C26H22BrClN4O4 — CID 3381178

IUPACN'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide
SMILESCCOc1cc(C=NNC(=O)C(=O)Nc2ccc(CC#N)cc2)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C26H22BrClN4O4/c1-2-35-23-14-19(13-22(27)24(23)36-16-18-4-3-5-20(28)12-18)15-30-32-26(34)25(33)31-21-8-6-17(7-9-21)10-11-29/h3-9,12-15H,2,10,16H2,1H3,(H,31,33)(H,32,34)
InChIKeyIZWZUSGBLRCTLD-UHFFFAOYSA-N
MW569.84 g/mol
LogP5.24
Rot. Bonds9

About N'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide

N'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide (PubChem CID 3381178) has the molecular formula C26H22BrClN4O4 and a molecular weight of 569.84 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide
PubChem CID3381178
Molecular FormulaC26H22BrClN4O4
Molecular Weight569.84 g/mol
Exact Mass568.05
IUPAC NameN'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide
SMILESCCOc1cc(C=NNC(=O)C(=O)Nc2ccc(CC#N)cc2)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C26H22BrClN4O4/c1-2-35-23-14-19(13-22(27)24(23)36-16-18-4-3-5-20(28)12-18)15-30-32-26(34)25(33)31-21-8-6-17(7-9-21)10-11-29/h3-9,12-15H,2,10,16H2,1H3,(H,31,33)(H,32,34)
InChIKeyIZWZUSGBLRCTLD-UHFFFAOYSA-N
XLogP5.24
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.84
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 19660962
N'-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-fluorophenyl)oxamide
CID 19661630
N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide
CID 19659742
N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 19661207
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126338783
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126315876
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 6872613
[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 1001790
N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide
CID 19661069
N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 19658648
N'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide
CID 4169459
N'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide
CID 19659963

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide?
The IUPAC name of N'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide (CID 3381178) is N'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide.
What is the SMILES notation for N'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide?
The canonical SMILES for N'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide is CCOc1cc(C=NNC(=O)C(=O)Nc2ccc(CC#N)cc2)cc(Br)c1OCc1cccc(Cl)c1.
What is the InChIKey of N'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide?
The InChIKey is IZWZUSGBLRCTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClN4O4/c1-2-35-23-14-19(13-22(27)24(23)36-16-18-4-3-5-20(28)12-18)15-30-32-26(34)25(33)31-21-8-6-17(7-9-21)10-11-29/h3-9,12-15H,2,10,16H2,1H3,(H,31,33)(H,32,34).
What are the key properties of N'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide?
N'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide has a molecular weight of 569.84 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide is sourced from PubChem (CID 3381178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).