N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

C21H22Cl2N4O4 — CID 126262277

IUPACN-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N4O4/c1-3-13(2)25-20(29)21(30)27-24-11-14-8-9-18(16(23)10-14)31-12-19(28)26-17-7-5-4-6-15(17)22/h4-11,13H,3,12H2,1-2H3,(H,25,29)(H,26,28)(H,27,30)/b24-11-/t13-/m0/s1
InChIKeyJRQONQGVLRLXJR-ADUFUACUSA-N
MW465.34 g/mol
LogP3.38
Rot. Bonds8

About N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126262277) has the molecular formula C21H22Cl2N4O4 and a molecular weight of 465.34 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
PubChem CID126262277
Molecular FormulaC21H22Cl2N4O4
Molecular Weight465.34 g/mol
Exact Mass464.10
IUPAC NameN-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N4O4/c1-3-13(2)25-20(29)21(30)27-24-11-14-8-9-18(16(23)10-14)31-12-19(28)26-17-7-5-4-6-15(17)22/h4-11,13H,3,12H2,1-2H3,(H,25,29)(H,26,28)(H,27,30)/b24-11-/t13-/m0/s1
InChIKeyJRQONQGVLRLXJR-ADUFUACUSA-N
XLogP3.38
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(2R)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126254149
N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126170389
N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126260676
N-[(2R)-butan-2-yl]-N'-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]oxamide
CID 8900411
2-[2-chloro-4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989828
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126275389
N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126180498
N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide
CID 126162386
N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-(2-chlorophenoxy)acetamide
CID 126019698
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-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 126260290
N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126266935

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126262277) is N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is CC[C@H](C)NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccccc2Cl)c(Cl)c1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is JRQONQGVLRLXJR-ADUFUACUSA-N. The full InChI is InChI=1S/C21H22Cl2N4O4/c1-3-13(2)25-20(29)21(30)27-24-11-14-8-9-18(16(23)10-14)31-12-19(28)26-17-7-5-4-6-15(17)22/h4-11,13H,3,12H2,1-2H3,(H,25,29)(H,26,28)(H,27,30)/b24-11-/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 465.34 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126262277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).