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

C26H25ClN4O4 — CID 126264030

IUPACN'-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c2)cc1
InChIInChI=1S/C26H25ClN4O4/c1-17-6-9-19(10-7-17)14-28-25(33)26(34)31-29-15-20-4-3-5-22(12-20)35-16-24(32)30-21-11-8-18(2)23(27)13-21/h3-13,15H,14,16H2,1-2H3,(H,28,33)(H,30,32)(H,31,34)/b29-15-
InChIKeyQXGHMPUNEAGMTO-FDVSRXAVSA-N
MW492.96 g/mol
LogP3.74
Rot. Bonds8

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

N'-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide (PubChem CID 126264030) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is N'-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
PubChem CID126264030
Molecular FormulaC26H25ClN4O4
Molecular Weight492.96 g/mol
Exact Mass492.16
IUPAC NameN'-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c2)cc1
InChIInChI=1S/C26H25ClN4O4/c1-17-6-9-19(10-7-17)14-28-25(33)26(34)31-29-15-20-4-3-5-22(12-20)35-16-24(32)30-21-11-8-18(2)23(27)13-21/h3-13,15H,14,16H2,1-2H3,(H,28,33)(H,30,32)(H,31,34)/b29-15-
InChIKeyQXGHMPUNEAGMTO-FDVSRXAVSA-N
XLogP3.74
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 53.74
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)-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126260073
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)-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126272793
N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126264890
N'-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 126171272
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126279830
N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126164081
N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126169306
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126181739
N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126160299
N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126178317
N'-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126160371

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?
The IUPAC name of N'-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide (CID 126264030) is N'-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide.
What is the SMILES notation for N'-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?
The canonical SMILES for N'-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide is Cc1ccc(CNC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c2)cc1.
What is the InChIKey of N'-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?
The InChIKey is QXGHMPUNEAGMTO-FDVSRXAVSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c1-17-6-9-19(10-7-17)14-28-25(33)26(34)31-29-15-20-4-3-5-22(12-20)35-16-24(32)30-21-11-8-18(2)23(27)13-21/h3-13,15H,14,16H2,1-2H3,(H,28,33)(H,30,32)(H,31,34)/b29-15-.
What are the key properties of N'-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?
N'-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide has a molecular weight of 492.96 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide is sourced from PubChem (CID 126264030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).