N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide

C21H23ClN4O4 — CID 94832768

IUPACN-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide
SMILESCc1cc(Cl)ccc1NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)NC(C)C)cc1
InChIInChI=1S/C21H23ClN4O4/c1-13(2)24-19(27)12-30-17-7-4-15(5-8-17)11-23-26-21(29)20(28)25-18-9-6-16(22)10-14(18)3/h4-11,13H,12H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)/b23-11-
InChIKeySBZZNXSSBMMPOF-KSEXSDGBSA-N
MW430.89 g/mol
LogP2.64
Rot. Bonds7

About N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide

N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide (PubChem CID 94832768) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide
PubChem CID94832768
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC NameN-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide
SMILESCc1cc(Cl)ccc1NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)NC(C)C)cc1
InChIInChI=1S/C21H23ClN4O4/c1-13(2)24-19(27)12-30-17-7-4-15(5-8-17)11-23-26-21(29)20(28)25-18-9-6-16(22)10-14(18)3/h4-11,13H,12H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)/b23-11-
InChIKeySBZZNXSSBMMPOF-KSEXSDGBSA-N
XLogP2.64
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 52.64
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-(4-chloro-2-methylphenyl)-N'-[(4-methoxyphenyl)methylideneamino]oxamide
CID 3969942
N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832770
N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126258955
N-(4-chloro-2-methylphenyl)-N'-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxamide
CID 6162635
N'-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 6893019
N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-chlorophenyl)oxamide
CID 126264692
N'-[[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 3464017
N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126181865
N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126172433
N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 126157140
N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126161750
N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 94832973

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide (CID 94832768) is N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide is Cc1cc(Cl)ccc1NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)NC(C)C)cc1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is SBZZNXSSBMMPOF-KSEXSDGBSA-N. The full InChI is InChI=1S/C21H23ClN4O4/c1-13(2)24-19(27)12-30-17-7-4-15(5-8-17)11-23-26-21(29)20(28)25-18-9-6-16(22)10-14(18)3/h4-11,13H,12H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)/b23-11-.
What are the key properties of N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide?
N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 430.89 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 94832768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).