N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide

C27H27ClN4O5 — CID 126265658

IUPACN-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2)ccc1OCC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C27H27ClN4O5/c1-4-36-24-13-19(15-29-32-27(35)26(34)31-21-7-5-6-20(28)14-21)8-9-23(24)37-16-25(33)30-22-11-17(2)10-18(3)12-22/h5-15H,4,16H2,1-3H3,(H,30,33)(H,31,34)(H,32,35)/b29-15-
InChIKeyZQRKCSTZURRMBJ-FDVSRXAVSA-N
MW522.99 g/mol
LogP4.46
Rot. Bonds9

About N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide

N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide (PubChem CID 126265658) has the molecular formula C27H27ClN4O5 and a molecular weight of 522.99 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
PubChem CID126265658
Molecular FormulaC27H27ClN4O5
Molecular Weight522.99 g/mol
Exact Mass522.17
IUPAC NameN-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2)ccc1OCC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C27H27ClN4O5/c1-4-36-24-13-19(15-29-32-27(35)26(34)31-21-7-5-6-20(28)14-21)8-9-23(24)37-16-25(33)30-22-11-17(2)10-18(3)12-22/h5-15H,4,16H2,1-3H3,(H,30,33)(H,31,34)(H,32,35)/b29-15-
InChIKeyZQRKCSTZURRMBJ-FDVSRXAVSA-N
XLogP4.46
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 54.46
H-Bond Donors ≤ 53
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-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126278758
N-(3-chlorophenyl)-N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126174886
N-(3-chlorophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]oxamide
CID 4135098
N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-ethyloxamide
CID 126161835
N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 126175726
N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 8900943
N'-[(Z)-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126270834
N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126166310
N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 126169635
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126256117
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126172656
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide
CID 126158206

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide?
The IUPAC name of N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide (CID 126265658) is N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide.
What is the SMILES notation for N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide?
The canonical SMILES for N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2)ccc1OCC(=O)Nc1cc(C)cc(C)c1.
What is the InChIKey of N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide?
The InChIKey is ZQRKCSTZURRMBJ-FDVSRXAVSA-N. The full InChI is InChI=1S/C27H27ClN4O5/c1-4-36-24-13-19(15-29-32-27(35)26(34)31-21-7-5-6-20(28)14-21)8-9-23(24)37-16-25(33)30-22-11-17(2)10-18(3)12-22/h5-15H,4,16H2,1-3H3,(H,30,33)(H,31,34)(H,32,35)/b29-15-.
What are the key properties of N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide?
N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide has a molecular weight of 522.99 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide is sourced from PubChem (CID 126265658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).