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

C21H23ClN4O4 — CID 126270318

IUPACN-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C21H23ClN4O4/c1-3-14(2)24-20(28)21(29)26-23-12-15-6-4-9-18(10-15)30-13-19(27)25-17-8-5-7-16(22)11-17/h4-12,14H,3,13H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/b23-12-/t14-/m0/s1
InChIKeyPFRWCCQREPFDAJ-IIHGDPFSSA-N
MW430.89 g/mol
LogP2.72
Rot. Bonds8

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

N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126270318) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
PubChem CID126270318
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC NameN-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C21H23ClN4O4/c1-3-14(2)24-20(28)21(29)26-23-12-15-6-4-9-18(10-15)30-13-19(27)25-17-8-5-7-16(22)11-17/h4-12,14H,3,13H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/b23-12-/t14-/m0/s1
InChIKeyPFRWCCQREPFDAJ-IIHGDPFSSA-N
XLogP2.72
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 52.72
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-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126264504
N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-chlorophenyl)oxamide
CID 126270674
N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 126175726
N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126266822
N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide
CID 126160895
N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126279386
N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126271549
N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 94832281
N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126181524
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126265726
N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126169306
N'-[[3-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 4536785

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126270318) is N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is CC[C@H](C)NC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is PFRWCCQREPFDAJ-IIHGDPFSSA-N. The full InChI is InChI=1S/C21H23ClN4O4/c1-3-14(2)24-20(28)21(29)26-23-12-15-6-4-9-18(10-15)30-13-19(27)25-17-8-5-7-16(22)11-17/h4-12,14H,3,13H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/b23-12-/t14-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 430.89 g/mol, XLogP of 2.72, 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-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126270318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).