N-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide

C18H26N4O4 — CID 46501561

IUPACN-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
SMILESCOCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C18H26N4O4/c1-11-8-12(2)16(13(3)9-11)20-15(23)10-14(4)21-22-18(25)17(24)19-6-7-26-5/h8-9H,6-7,10H2,1-5H3,(H,19,24)(H,20,23)(H,22,25)/b21-14+
InChIKeyPSDIYOXTSRFFPS-KGENOOAVSA-N
MW362.43 g/mol
LogP1.20
Rot. Bonds7

About N-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide

N-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide (PubChem CID 46501561) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
PubChem CID46501561
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC NameN-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
SMILESCOCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C18H26N4O4/c1-11-8-12(2)16(13(3)9-11)20-15(23)10-14(4)21-22-18(25)17(24)19-6-7-26-5/h8-9H,6-7,10H2,1-5H3,(H,19,24)(H,20,23)(H,22,25)/b21-14+
InChIKeyPSDIYOXTSRFFPS-KGENOOAVSA-N
XLogP1.20
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.20
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)-[4-(5-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide
CID 6183371
N-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
CID 46502643
N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
CID 6051954
N'-[(E)-[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide
CID 46501572
4-iodo-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 46501048
2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 56693956
2,4-dihydroxy-N-[(Z)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 5372359
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
N-(2-methoxyethyl)-3-(2,4,6-trimethylanilino)propanamide
CID 109015060
1-N-(2-methoxyethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108972761
N-(2-hydroxyethyl)-N'-[[4-(3-methylanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 4672582
3-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 793589

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide?
The IUPAC name of N-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide (CID 46501561) is N-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide.
What is the SMILES notation for N-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide?
The canonical SMILES for N-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide is COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of N-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide?
The InChIKey is PSDIYOXTSRFFPS-KGENOOAVSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-11-8-12(2)16(13(3)9-11)20-15(23)10-14(4)21-22-18(25)17(24)19-6-7-26-5/h8-9H,6-7,10H2,1-5H3,(H,19,24)(H,20,23)(H,22,25)/b21-14+.
What are the key properties of N-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide?
N-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide has a molecular weight of 362.43 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide is sourced from PubChem (CID 46501561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).