N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide

C25H23ClN4O4 — CID 126172454

IUPACN'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide
SMILESO=C(COc1cccc(/C=N\NC(=O)C(=O)NCCc2ccccc2)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN4O4/c26-20-9-11-21(12-10-20)29-23(31)17-34-22-8-4-7-19(15-22)16-28-30-25(33)24(32)27-14-13-18-5-2-1-3-6-18/h1-12,15-16H,13-14,17H2,(H,27,32)(H,29,31)(H,30,33)/b28-16-
InChIKeyBWLLEBANKAUSEN-NTFVMDSBSA-N
MW478.94 g/mol
LogP3.17
Rot. Bonds9

About N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide

N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide (PubChem CID 126172454) has the molecular formula C25H23ClN4O4 and a molecular weight of 478.94 g/mol. Its IUPAC name is N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide
PubChem CID126172454
Molecular FormulaC25H23ClN4O4
Molecular Weight478.94 g/mol
Exact Mass478.14
IUPAC NameN'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide
SMILESO=C(COc1cccc(/C=N\NC(=O)C(=O)NCCc2ccccc2)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN4O4/c26-20-9-11-21(12-10-20)29-23(31)17-34-22-8-4-7-19(15-22)16-28-30-25(33)24(32)27-14-13-18-5-2-1-3-6-18/h1-12,15-16H,13-14,17H2,(H,27,32)(H,29,31)(H,30,33)/b28-16-
InChIKeyBWLLEBANKAUSEN-NTFVMDSBSA-N
XLogP3.17
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 53.17
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)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-N-(2-phenylethyl)oxamide
CID 126157153
N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
CID 126265128
N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)oxamide
CID 126171597
N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-chlorophenyl)oxamide
CID 126270674
N-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126271569
N-benzyl-N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126174356
N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide
CID 126163043
N-(3-chlorophenyl)-N'-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide
CID 94832718
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 126170410
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126274895
N'-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 126158751
N-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126172743

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide?
The IUPAC name of N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide (CID 126172454) is N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide is O=C(COc1cccc(/C=N\NC(=O)C(=O)NCCc2ccccc2)c1)Nc1ccc(Cl)cc1.
What is the InChIKey of N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide?
The InChIKey is BWLLEBANKAUSEN-NTFVMDSBSA-N. The full InChI is InChI=1S/C25H23ClN4O4/c26-20-9-11-21(12-10-20)29-23(31)17-34-22-8-4-7-19(15-22)16-28-30-25(33)24(32)27-14-13-18-5-2-1-3-6-18/h1-12,15-16H,13-14,17H2,(H,27,32)(H,29,31)(H,30,33)/b28-16-.
What are the key properties of N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide?
N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide has a molecular weight of 478.94 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide is sourced from PubChem (CID 126172454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).