N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide

C23H26ClIN4O5 — CID 126160895

IUPACN-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)N[C@H](C)CC)cc(I)c1OCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H26ClIN4O5/c1-4-14(3)27-22(31)23(32)29-26-12-15-9-18(25)21(19(10-15)33-5-2)34-13-20(30)28-17-8-6-7-16(24)11-17/h6-12,14H,4-5,13H2,1-3H3,(H,27,31)(H,28,30)(H,29,32)/b26-12-/t14-/m1/s1
InChIKeyGZNZRKTVDRWQLW-RYFLRGTGSA-N
MW600.84 g/mol
LogP3.73
Rot. Bonds10

About N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide

N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide (PubChem CID 126160895) has the molecular formula C23H26ClIN4O5 and a molecular weight of 600.84 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide
PubChem CID126160895
Molecular FormulaC23H26ClIN4O5
Molecular Weight600.84 g/mol
Exact Mass600.06
IUPAC NameN-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)N[C@H](C)CC)cc(I)c1OCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H26ClIN4O5/c1-4-14(3)27-22(31)23(32)29-26-12-15-9-18(25)21(19(10-15)33-5-2)34-13-20(30)28-17-8-6-7-16(24)11-17/h6-12,14H,4-5,13H2,1-3H3,(H,27,31)(H,28,30)(H,29,32)/b26-12-/t14-/m1/s1
InChIKeyGZNZRKTVDRWQLW-RYFLRGTGSA-N
XLogP3.73
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.84
LogP ≤ 53.73
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide
CID 126158711
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126270318
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
CID 126179122
N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
CID 126175404
N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126176153
N-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
CID 4539726
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126275389
N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126176715
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
CID 126261129
N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126165941
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
CID 126262313
N-(3-chlorophenyl)-N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126174886

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide?
The IUPAC name of N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide (CID 126160895) is N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)N[C@H](C)CC)cc(I)c1OCC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide?
The InChIKey is GZNZRKTVDRWQLW-RYFLRGTGSA-N. The full InChI is InChI=1S/C23H26ClIN4O5/c1-4-14(3)27-22(31)23(32)29-26-12-15-9-18(25)21(19(10-15)33-5-2)34-13-20(30)28-17-8-6-7-16(24)11-17/h6-12,14H,4-5,13H2,1-3H3,(H,27,31)(H,28,30)(H,29,32)/b26-12-/t14-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide?
N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide has a molecular weight of 600.84 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide is sourced from PubChem (CID 126160895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).