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

C20H21ClN4O5 — CID 126182479

IUPACN'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
SMILESCOCCNC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C20H21ClN4O5/c1-29-10-9-22-19(27)20(28)25-23-12-14-5-4-6-15(11-14)30-13-18(26)24-17-8-3-2-7-16(17)21/h2-8,11-12H,9-10,13H2,1H3,(H,22,27)(H,24,26)(H,25,28)/b23-12-
InChIKeyYROFLZPVQDPKME-FMCGGJTJSA-N
MW432.86 g/mol
LogP1.57
Rot. Bonds9

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

N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide (PubChem CID 126182479) has the molecular formula C20H21ClN4O5 and a molecular weight of 432.86 g/mol. Its IUPAC name is N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
PubChem CID126182479
Molecular FormulaC20H21ClN4O5
Molecular Weight432.86 g/mol
Exact Mass432.12
IUPAC NameN'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
SMILESCOCCNC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C20H21ClN4O5/c1-29-10-9-22-19(27)20(28)25-23-12-14-5-4-6-15(11-14)30-13-18(26)24-17-8-3-2-7-16(17)21/h2-8,11-12H,9-10,13H2,1H3,(H,22,27)(H,24,26)(H,25,28)/b23-12-
InChIKeyYROFLZPVQDPKME-FMCGGJTJSA-N
XLogP1.57
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-[3-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126168500
N-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126172743
N'-[[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 4091445
N'-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126162951
N'-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126157381
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126279830
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 126170410
N'-[(Z)-[3-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126182539
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126161944
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxyphenyl)oxamide
CID 126180453
N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)oxamide
CID 126171597
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126278499

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide?
The IUPAC name of N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide (CID 126182479) is N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide is COCCNC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide?
The InChIKey is YROFLZPVQDPKME-FMCGGJTJSA-N. The full InChI is InChI=1S/C20H21ClN4O5/c1-29-10-9-22-19(27)20(28)25-23-12-14-5-4-6-15(11-14)30-13-18(26)24-17-8-3-2-7-16(17)21/h2-8,11-12H,9-10,13H2,1H3,(H,22,27)(H,24,26)(H,25,28)/b23-12-.
What are the key properties of N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide?
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide has a molecular weight of 432.86 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide is sourced from PubChem (CID 126182479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).