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

C22H25ClN4O4 — CID 126158252

IUPACN'-[(Z)-[3-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
SMILESCc1c(Cl)cccc1NC(=O)COc1cccc(/C=N\NC(=O)C(=O)NCC(C)C)c1
InChIInChI=1S/C22H25ClN4O4/c1-14(2)11-24-21(29)22(30)27-25-12-16-6-4-7-17(10-16)31-13-20(28)26-19-9-5-8-18(23)15(19)3/h4-10,12,14H,11,13H2,1-3H3,(H,24,29)(H,26,28)(H,27,30)/b25-12-
InChIKeyIJVUYSKHQXLYRS-ROTLSHHCSA-N
MW444.92 g/mol
LogP2.89
Rot. Bonds8

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

N'-[(Z)-[3-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide (PubChem CID 126158252) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is N'-[(Z)-[3-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
PubChem CID126158252
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC NameN'-[(Z)-[3-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
SMILESCc1c(Cl)cccc1NC(=O)COc1cccc(/C=N\NC(=O)C(=O)NCC(C)C)c1
InChIInChI=1S/C22H25ClN4O4/c1-14(2)11-24-21(29)22(30)27-25-12-16-6-4-7-17(10-16)31-13-20(28)26-19-9-5-8-18(23)15(19)3/h4-10,12,14H,11,13H2,1-3H3,(H,24,29)(H,26,28)(H,27,30)/b25-12-
InChIKeyIJVUYSKHQXLYRS-ROTLSHHCSA-N
XLogP2.89
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.89
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-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126172399
N'-[(Z)-[3-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126257803
N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126181524
N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 8990322
N-(3-chloro-2-methylphenyl)-N'-[[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4105886
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126182479
N-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126172743
N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 8930307
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-[(4-methoxyphenyl)methyl]oxamide
CID 126279830
N'-[[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 4091445
N-(3-chloro-2-methylphenyl)-N'-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4608595

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide?
The IUPAC name of N'-[(Z)-[3-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide (CID 126158252) is N'-[(Z)-[3-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide is Cc1c(Cl)cccc1NC(=O)COc1cccc(/C=N\NC(=O)C(=O)NCC(C)C)c1.
What is the InChIKey of N'-[(Z)-[3-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide?
The InChIKey is IJVUYSKHQXLYRS-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-14(2)11-24-21(29)22(30)27-25-12-16-6-4-7-17(10-16)31-13-20(28)26-19-9-5-8-18(23)15(19)3/h4-10,12,14H,11,13H2,1-3H3,(H,24,29)(H,26,28)(H,27,30)/b25-12-.
What are the key properties of N'-[(Z)-[3-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide?
N'-[(Z)-[3-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide has a molecular weight of 444.92 g/mol, XLogP of 2.89, 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-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide is sourced from PubChem (CID 126158252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).