N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide

C23H25Cl2IN4O5 — CID 126158711

IUPACN-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)CC)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H25Cl2IN4O5/c1-4-13(3)28-22(32)23(33)30-27-11-14-8-17(26)21(19(9-14)34-5-2)35-12-20(31)29-18-7-6-15(24)10-16(18)25/h6-11,13H,4-5,12H2,1-3H3,(H,28,32)(H,29,31)(H,30,33)/b27-11-/t13-/m0/s1
InChIKeyJUKRBXSCVCWVEE-KCENJROVSA-N
MW635.29 g/mol
LogP4.38
Rot. Bonds10

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

N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide (PubChem CID 126158711) has the molecular formula C23H25Cl2IN4O5 and a molecular weight of 635.29 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide
PubChem CID126158711
Molecular FormulaC23H25Cl2IN4O5
Molecular Weight635.29 g/mol
Exact Mass634.02
IUPAC NameN-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)CC)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H25Cl2IN4O5/c1-4-13(3)28-22(32)23(33)30-27-11-14-8-17(26)21(19(9-14)34-5-2)35-12-20(31)29-18-7-6-15(24)10-16(18)25/h6-11,13H,4-5,12H2,1-3H3,(H,28,32)(H,29,31)(H,30,33)/b27-11-/t13-/m0/s1
InChIKeyJUKRBXSCVCWVEE-KCENJROVSA-N
XLogP4.38
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.29
LogP ≤ 54.38
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-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide
CID 126160895
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-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
CID 126175404
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
CID 126179122
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-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126164981
N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126160602
N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126166385
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-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126165444
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126262277

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide (CID 126158711) is N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(2,4-dichloroanilino)-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)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide?
The InChIKey is JUKRBXSCVCWVEE-KCENJROVSA-N. The full InChI is InChI=1S/C23H25Cl2IN4O5/c1-4-13(3)28-22(32)23(33)30-27-11-14-8-17(26)21(19(9-14)34-5-2)35-12-20(31)29-18-7-6-15(24)10-16(18)25/h6-11,13H,4-5,12H2,1-3H3,(H,28,32)(H,29,31)(H,30,33)/b27-11-/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide?
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide has a molecular weight of 635.29 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide is sourced from PubChem (CID 126158711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).