N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

C23H27IN4O5 — CID 126176715

IUPACN-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCC[C@@H](C)NC(=O)C(=O)N/N=C\c1cc(I)c(OCC(=O)Nc2ccccc2C)c(OC)c1
InChIInChI=1S/C23H27IN4O5/c1-5-15(3)26-22(30)23(31)28-25-12-16-10-17(24)21(19(11-16)32-4)33-13-20(29)27-18-9-7-6-8-14(18)2/h6-12,15H,5,13H2,1-4H3,(H,26,30)(H,27,29)(H,28,31)/b25-12-/t15-/m1/s1
InChIKeyVRARIODAXYRLCQ-WWPWHYENSA-N
MW566.40 g/mol
LogP2.99
Rot. Bonds9

About N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126176715) has the molecular formula C23H27IN4O5 and a molecular weight of 566.40 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
PubChem CID126176715
Molecular FormulaC23H27IN4O5
Molecular Weight566.40 g/mol
Exact Mass566.10
IUPAC NameN-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCC[C@@H](C)NC(=O)C(=O)N/N=C\c1cc(I)c(OCC(=O)Nc2ccccc2C)c(OC)c1
InChIInChI=1S/C23H27IN4O5/c1-5-15(3)26-22(30)23(31)28-25-12-16-10-17(24)21(19(11-16)32-4)33-13-20(29)27-18-9-7-6-8-14(18)2/h6-12,15H,5,13H2,1-4H3,(H,26,30)(H,27,29)(H,28,31)/b25-12-/t15-/m1/s1
InChIKeyVRARIODAXYRLCQ-WWPWHYENSA-N
XLogP2.99
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.40
LogP ≤ 52.99
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-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
CID 126179122
N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126164981
N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
CID 126175404
N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126162147
2-[4-[(E)-hydroxyiminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126269915
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126168313
N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126160602
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
CID 126262313
N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 126173187
N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 6175009
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide
CID 126158711
1-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 4590748

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126176715) is N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is CC[C@@H](C)NC(=O)C(=O)N/N=C\c1cc(I)c(OCC(=O)Nc2ccccc2C)c(OC)c1.
What is the InChIKey of N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is VRARIODAXYRLCQ-WWPWHYENSA-N. The full InChI is InChI=1S/C23H27IN4O5/c1-5-15(3)26-22(30)23(31)28-25-12-16-10-17(24)21(19(11-16)32-4)33-13-20(29)27-18-9-7-6-8-14(18)2/h6-12,15H,5,13H2,1-4H3,(H,26,30)(H,27,29)(H,28,31)/b25-12-/t15-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 566.40 g/mol, XLogP of 2.99, 9 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)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126176715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).