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

C21H23ClN4O4 — CID 126172743

IUPACN-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCCCNC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C21H23ClN4O4/c1-2-3-11-23-20(28)21(29)26-24-13-15-7-6-8-16(12-15)30-14-19(27)25-18-10-5-4-9-17(18)22/h4-10,12-13H,2-3,11,14H2,1H3,(H,23,28)(H,25,27)(H,26,29)/b24-13-
InChIKeyDPMROFUWURJGBJ-CFRMEGHHSA-N
MW430.89 g/mol
LogP2.72
Rot. Bonds9

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

N-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126172743) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is N-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
PubChem CID126172743
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC NameN-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCCCNC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C21H23ClN4O4/c1-2-3-11-23-20(28)21(29)26-24-13-15-7-6-8-16(12-15)30-14-19(27)25-18-10-5-4-9-17(18)22/h4-10,12-13H,2-3,11,14H2,1H3,(H,23,28)(H,25,27)(H,26,29)/b24-13-
InChIKeyDPMROFUWURJGBJ-CFRMEGHHSA-N
XLogP2.72
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126182479
N-butyl-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126168640
N'-[[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 4091445
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126278499
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126161944
N-butyl-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126173313
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 126170410
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126279830
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-(3-methoxyphenyl)oxamide
CID 126180453
N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide
CID 126163330
N'-[(Z)-[3-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126168500

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126172743) is N-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is CCCCNC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of N-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is DPMROFUWURJGBJ-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H23ClN4O4/c1-2-3-11-23-20(28)21(29)26-24-13-15-7-6-8-16(12-15)30-14-19(27)25-18-10-5-4-9-17(18)22/h4-10,12-13H,2-3,11,14H2,1H3,(H,23,28)(H,25,27)(H,26,29)/b24-13-.
What are the key properties of N-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
N-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 430.89 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126172743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).