N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

C25H23ClN4O4 — CID 126178317

IUPACN-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCc1ccc(NC(=O)COc2ccccc2/C=N\NC(=O)C(=O)NCc2ccccc2)cc1Cl
InChIInChI=1S/C25H23ClN4O4/c1-17-11-12-20(13-21(17)26)29-23(31)16-34-22-10-6-5-9-19(22)15-28-30-25(33)24(32)27-14-18-7-3-2-4-8-18/h2-13,15H,14,16H2,1H3,(H,27,32)(H,29,31)(H,30,33)/b28-15-
InChIKeyBBPYGVWGQFKICH-MBTHVWNTSA-N
MW478.94 g/mol
LogP3.43
Rot. Bonds8

About N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126178317) has the molecular formula C25H23ClN4O4 and a molecular weight of 478.94 g/mol. Its IUPAC name is N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
PubChem CID126178317
Molecular FormulaC25H23ClN4O4
Molecular Weight478.94 g/mol
Exact Mass478.14
IUPAC NameN-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCc1ccc(NC(=O)COc2ccccc2/C=N\NC(=O)C(=O)NCc2ccccc2)cc1Cl
InChIInChI=1S/C25H23ClN4O4/c1-17-11-12-20(13-21(17)26)29-23(31)16-34-22-10-6-5-9-19(22)15-28-30-25(33)24(32)27-14-18-7-3-2-4-8-18/h2-13,15H,14,16H2,1H3,(H,27,32)(H,29,31)(H,30,33)/b28-15-
InChIKeyBBPYGVWGQFKICH-MBTHVWNTSA-N
XLogP3.43
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 53.43
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'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126182549
N-(3-chloro-4-methylphenyl)-N'-[[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 3928774
N-butyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126167380
N'-[(Z)-[2-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 126276151
N'-[(Z)-[2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126172407
N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126156631
N'-[(Z)-[2-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126266702
N'-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 126264030
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126261578
N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126275708
N'-[(Z)-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide
CID 126176448
2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989556

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126178317) is N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is Cc1ccc(NC(=O)COc2ccccc2/C=N\NC(=O)C(=O)NCc2ccccc2)cc1Cl.
What is the InChIKey of N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is BBPYGVWGQFKICH-MBTHVWNTSA-N. The full InChI is InChI=1S/C25H23ClN4O4/c1-17-11-12-20(13-21(17)26)29-23(31)16-34-22-10-6-5-9-19(22)15-28-30-25(33)24(32)27-14-18-7-3-2-4-8-18/h2-13,15H,14,16H2,1H3,(H,27,32)(H,29,31)(H,30,33)/b28-15-.
What are the key properties of N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 478.94 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126178317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).