N'-[(Z)-[3-ethoxy-5-iodo-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

C22H29IN4O6 — CID 126161018

IUPACN'-[(Z)-[3-ethoxy-5-iodo-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)cc(I)c1OCC(=O)N1CCCC1
InChIInChI=1S/C22H29IN4O6/c1-2-31-18-11-15(10-17(23)20(18)33-14-19(28)27-7-3-4-8-27)12-25-26-22(30)21(29)24-13-16-6-5-9-32-16/h10-12,16H,2-9,13-14H2,1H3,(H,24,29)(H,26,30)/b25-12-/t16-/m1/s1
InChIKeyPSPDNLFKEPXMMD-YQWDGLBASA-N
MW572.40 g/mol
LogP1.44
Rot. Bonds9

About N'-[(Z)-[3-ethoxy-5-iodo-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-[3-ethoxy-5-iodo-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (PubChem CID 126161018) has the molecular formula C22H29IN4O6 and a molecular weight of 572.40 g/mol. Its IUPAC name is N'-[(Z)-[3-ethoxy-5-iodo-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-ethoxy-5-iodo-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
PubChem CID126161018
Molecular FormulaC22H29IN4O6
Molecular Weight572.40 g/mol
Exact Mass572.11
IUPAC NameN'-[(Z)-[3-ethoxy-5-iodo-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)cc(I)c1OCC(=O)N1CCCC1
InChIInChI=1S/C22H29IN4O6/c1-2-31-18-11-15(10-17(23)20(18)33-14-19(28)27-7-3-4-8-27)12-25-26-22(30)21(29)24-13-16-6-5-9-32-16/h10-12,16H,2-9,13-14H2,1H3,(H,24,29)(H,26,30)/b25-12-/t16-/m1/s1
InChIKeyPSPDNLFKEPXMMD-YQWDGLBASA-N
XLogP1.44
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.40
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126171328
N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126160598
N-cyclopropyl-N'-[(Z)-[3-ethoxy-5-iodo-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide
CID 126270951
N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126176153
N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126273808
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126171413
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126167316
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126167315
N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 7031870
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126274287
N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126161658
2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate
CID 8897659

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-ethoxy-5-iodo-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(Z)-[3-ethoxy-5-iodo-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (CID 126161018) is N'-[(Z)-[3-ethoxy-5-iodo-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(Z)-[3-ethoxy-5-iodo-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(Z)-[3-ethoxy-5-iodo-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)cc(I)c1OCC(=O)N1CCCC1.
What is the InChIKey of N'-[(Z)-[3-ethoxy-5-iodo-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The InChIKey is PSPDNLFKEPXMMD-YQWDGLBASA-N. The full InChI is InChI=1S/C22H29IN4O6/c1-2-31-18-11-15(10-17(23)20(18)33-14-19(28)27-7-3-4-8-27)12-25-26-22(30)21(29)24-13-16-6-5-9-32-16/h10-12,16H,2-9,13-14H2,1H3,(H,24,29)(H,26,30)/b25-12-/t16-/m1/s1.
What are the key properties of N'-[(Z)-[3-ethoxy-5-iodo-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
N'-[(Z)-[3-ethoxy-5-iodo-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide has a molecular weight of 572.40 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-ethoxy-5-iodo-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 126161018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).