N-butyl-N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

C22H25ClN4O4 — CID 126159531

IUPACN-butyl-N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCCCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C22H25ClN4O4/c1-3-4-11-24-21(29)22(30)27-25-13-16-6-9-18(10-7-16)31-14-20(28)26-19-12-17(23)8-5-15(19)2/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,24,29)(H,26,28)(H,27,30)/b25-13-
InChIKeyMFZLQJMFSDUXSM-MXAYSNPKSA-N
MW444.92 g/mol
LogP3.03
Rot. Bonds9

About N-butyl-N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

N-butyl-N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126159531) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-butyl-N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-butyl-N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
PubChem CID126159531
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC NameN-butyl-N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCCCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C22H25ClN4O4/c1-3-4-11-24-21(29)22(30)27-25-13-16-6-9-18(10-7-16)31-14-20(28)26-19-12-17(23)8-5-15(19)2/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,24,29)(H,26,28)(H,27,30)/b25-13-
InChIKeyMFZLQJMFSDUXSM-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'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propyloxamide
CID 126157880
N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-chlorophenyl)oxamide
CID 126264692
N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 126157140
N-butyl-N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 40977078
N-butyl-N'-[(Z)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126167062
N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-ethyloxamide
CID 126175981
N'-[(Z)-[3-chloro-4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-propyloxamide
CID 126164442
N-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126172743
N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126172433
N'-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 6893019
N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126269997
N'-[(Z)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126258632

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-butyl-N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126159531) is N-butyl-N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-butyl-N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-butyl-N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is CCCCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2cc(Cl)ccc2C)cc1.
What is the InChIKey of N-butyl-N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is MFZLQJMFSDUXSM-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-3-4-11-24-21(29)22(30)27-25-13-16-6-9-18(10-7-16)31-14-20(28)26-19-12-17(23)8-5-15(19)2/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,24,29)(H,26,28)(H,27,30)/b25-13-.
What are the key properties of N-butyl-N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
N-butyl-N'-[(Z)-[4-[2-(5-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)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126159531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).