N-butyl-N'-[(Z)-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

C22H25ClN4O4 — CID 40974885

IUPACN-butyl-N'-[(Z)-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCCCNC(=O)C(=O)N/N=C\c1ccccc1OCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C22H25ClN4O4/c1-3-4-12-24-21(29)22(30)27-25-13-16-8-5-6-11-19(16)31-14-20(28)26-18-10-7-9-17(23)15(18)2/h5-11,13H,3-4,12,14H2,1-2H3,(H,24,29)(H,26,28)(H,27,30)/b25-13-
InChIKeyZCNMKTUWOHUPRU-MXAYSNPKSA-N
MW444.92 g/mol
LogP3.03
Rot. Bonds9

About N-butyl-N'-[(Z)-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

N-butyl-N'-[(Z)-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 40974885) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-butyl-N'-[(Z)-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-butyl-N'-[(Z)-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
PubChem CID40974885
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC NameN-butyl-N'-[(Z)-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCCCNC(=O)C(=O)N/N=C\c1ccccc1OCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C22H25ClN4O4/c1-3-4-12-24-21(29)22(30)27-25-13-16-8-5-6-11-19(16)31-14-20(28)26-18-10-7-9-17(23)15(18)2/h5-11,13H,3-4,12,14H2,1-2H3,(H,24,29)(H,26,28)(H,27,30)/b25-13-
InChIKeyZCNMKTUWOHUPRU-MXAYSNPKSA-N
XLogP3.03
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.03
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-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126167380
2-[2-[(Z)-[[2-(butylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989551
N'-[(Z)-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dimethylphenyl)oxamide
CID 126165878
N-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126172743
N'-[(Z)-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 126170691
N'-[(Z)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126263932
N'-[(Z)-[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126181713
N'-[(Z)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126265929
N'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dimethylphenyl)oxamide
CID 126162680
N'-[(Z)-[2-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 126166033
N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide
CID 126161516
N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126178317

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[(Z)-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-butyl-N'-[(Z)-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 40974885) is N-butyl-N'-[(Z)-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-butyl-N'-[(Z)-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-butyl-N'-[(Z)-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is CCCCNC(=O)C(=O)N/N=C\c1ccccc1OCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N-butyl-N'-[(Z)-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is ZCNMKTUWOHUPRU-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-3-4-12-24-21(29)22(30)27-25-13-16-8-5-6-11-19(16)31-14-20(28)26-18-10-7-9-17(23)15(18)2/h5-11,13H,3-4,12,14H2,1-2H3,(H,24,29)(H,26,28)(H,27,30)/b25-13-.
What are the key properties of N-butyl-N'-[(Z)-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
N-butyl-N'-[(Z)-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 444.92 g/mol, XLogP of 3.03, 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-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 40974885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).