N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide

C28H29ClN4O5 — CID 126160632

IUPACN'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2c(C)cccc2C)ccc1OCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C28H29ClN4O5/c1-5-37-24-14-20(15-30-33-28(36)27(35)32-26-17(2)8-6-9-18(26)3)12-13-23(24)38-16-25(34)31-22-11-7-10-21(29)19(22)4/h6-15H,5,16H2,1-4H3,(H,31,34)(H,32,35)(H,33,36)/b30-15-
InChIKeyGWVHDRVHIUTSNP-MNDYBZJGSA-N
MW537.02 g/mol
LogP4.77
Rot. Bonds9

About N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide

N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide (PubChem CID 126160632) has the molecular formula C28H29ClN4O5 and a molecular weight of 537.02 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
PubChem CID126160632
Molecular FormulaC28H29ClN4O5
Molecular Weight537.02 g/mol
Exact Mass536.18
IUPAC NameN'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2c(C)cccc2C)ccc1OCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C28H29ClN4O5/c1-5-37-24-14-20(15-30-33-28(36)27(35)32-26-17(2)8-6-9-18(26)3)12-13-23(24)38-16-25(34)31-22-11-7-10-21(29)19(22)4/h6-15H,5,16H2,1-4H3,(H,31,34)(H,32,35)(H,33,36)/b30-15-
InChIKeyGWVHDRVHIUTSNP-MNDYBZJGSA-N
XLogP4.77
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.02
LogP ≤ 54.77
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'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126256117
N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126164005
N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126172399
N'-[(Z)-[3-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126257803
N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126260676
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2,3-dimethylphenyl)oxamide
CID 126181002
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126172656
N-(2-chlorophenyl)-N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]oxamide
CID 8931980
N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide
CID 126162386
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 6019671
N'-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 137078963
N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126156617

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
The IUPAC name of N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide (CID 126160632) is N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide is CCOc1cc(/C=N\NC(=O)C(=O)Nc2c(C)cccc2C)ccc1OCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
The InChIKey is GWVHDRVHIUTSNP-MNDYBZJGSA-N. The full InChI is InChI=1S/C28H29ClN4O5/c1-5-37-24-14-20(15-30-33-28(36)27(35)32-26-17(2)8-6-9-18(26)3)12-13-23(24)38-16-25(34)31-22-11-7-10-21(29)19(22)4/h6-15H,5,16H2,1-4H3,(H,31,34)(H,32,35)(H,33,36)/b30-15-.
What are the key properties of N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide has a molecular weight of 537.02 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide is sourced from PubChem (CID 126160632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).