N-butyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

C21H22Cl2N4O4 — CID 126167380

IUPACN-butyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCCCNC(=O)C(=O)N/N=C\c1ccccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N4O4/c1-2-3-10-24-20(29)21(30)27-25-12-14-6-4-5-7-18(14)31-13-19(28)26-15-8-9-16(22)17(23)11-15/h4-9,11-12H,2-3,10,13H2,1H3,(H,24,29)(H,26,28)(H,27,30)/b25-12-
InChIKeyWKRHZVYCRPSVJV-ROTLSHHCSA-N
MW465.34 g/mol
LogP3.38
Rot. Bonds9

About N-butyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

N-butyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126167380) has the molecular formula C21H22Cl2N4O4 and a molecular weight of 465.34 g/mol. Its IUPAC name is N-butyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-butyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
PubChem CID126167380
Molecular FormulaC21H22Cl2N4O4
Molecular Weight465.34 g/mol
Exact Mass464.10
IUPAC NameN-butyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCCCNC(=O)C(=O)N/N=C\c1ccccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N4O4/c1-2-3-10-24-20(29)21(30)27-25-12-14-6-4-5-7-18(14)31-13-19(28)26-15-8-9-16(22)17(23)11-15/h4-9,11-12H,2-3,10,13H2,1H3,(H,24,29)(H,26,28)(H,27,30)/b25-12-
InChIKeyWKRHZVYCRPSVJV-ROTLSHHCSA-N
XLogP3.38
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-N'-[(Z)-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 40974885
N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126156631
N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126276759
N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126182549
N-cyclopropyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126269745
2-[2-[(Z)-[[2-(butylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989551
N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126178317
N'-[(Z)-[2-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 126166033
N'-[(Z)-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
CID 126271817
N'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
CID 126159296
N-(3-chloro-4-methylphenyl)-N'-[[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 3928774
N'-[(Z)-[2-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126160931

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-butyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126167380) is N-butyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-butyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-butyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is CCCCNC(=O)C(=O)N/N=C\c1ccccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-butyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is WKRHZVYCRPSVJV-ROTLSHHCSA-N. The full InChI is InChI=1S/C21H22Cl2N4O4/c1-2-3-10-24-20(29)21(30)27-25-12-14-6-4-5-7-18(14)31-13-19(28)26-15-8-9-16(22)17(23)11-15/h4-9,11-12H,2-3,10,13H2,1H3,(H,24,29)(H,26,28)(H,27,30)/b25-12-.
What are the key properties of N-butyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
N-butyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 465.34 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126167380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).