N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]oxamide

C19H20ClFN4O3 — CID 135716149

IUPACN-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]oxamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)C(=O)Nc2ccc(F)c(Cl)c2)c(O)c1
InChIInChI=1S/C19H20ClFN4O3/c1-3-25(4-2)14-7-5-12(17(26)10-14)11-22-24-19(28)18(27)23-13-6-8-16(21)15(20)9-13/h5-11,26H,3-4H2,1-2H3,(H,23,27)(H,24,28)/b22-11+
InChIKeyFUUUVVMHQSDWDL-SSDVNMTOSA-N
MW406.85 g/mol
LogP3.12
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]oxamide

N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]oxamide (PubChem CID 135716149) has the molecular formula C19H20ClFN4O3 and a molecular weight of 406.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]oxamide
PubChem CID135716149
Molecular FormulaC19H20ClFN4O3
Molecular Weight406.85 g/mol
Exact Mass406.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]oxamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)C(=O)Nc2ccc(F)c(Cl)c2)c(O)c1
InChIInChI=1S/C19H20ClFN4O3/c1-3-25(4-2)14-7-5-12(17(26)10-14)11-22-24-19(28)18(27)23-13-6-8-16(21)15(20)9-13/h5-11,26H,3-4H2,1-2H3,(H,23,27)(H,24,28)/b22-11+
InChIKeyFUUUVVMHQSDWDL-SSDVNMTOSA-N
XLogP3.12
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

2-(((4-(4-Chlorobenzyl)-1-piperazinyl)imino)methyl)-5-(diethylamino)phenol
CID 135470757
N-benzyl-4-{2-[4-(diethylamino)-2-hydroxybenzylidene]hydrazino}-4-oxobutanamide
CID 135401468
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]acetamide
CID 145978256
US10196346, Example 10
CID 137129817
2-(2-(2-Hydroxybenzylidene)hydrazino)-N-(4-methylphenyl)-2-oxoacetamide
CID 135459122
2-{[(E)-4-(2-Chloro-benzyl)-piperazin-1-ylimino]-methyl}-5-diethylamino-phenol
CID 135689013
4-chloro-N'-{(E)-[4-(diethylamino)-2-hydroxyphenyl]methylidene}benzohydrazide
CID 135643129
US10196346, Example 33
CID 135896354
US10196346, Example 30
CID 137129832
4-Phenyl-1-piperazineacetic acid (((3-chlorophenyl)azo)(2-hydroxyphenyl)methylene)hydrazide
CID 135599783
N-(4-Ethylphenyl)-2-(2-(2-hydroxybenzylidene)hydrazino)-2-oxoacetamide
CID 135531554
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135615683

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]oxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]oxamide (CID 135716149) is N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]oxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]oxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]oxamide is CCN(CC)c1ccc(/C=N/NC(=O)C(=O)Nc2ccc(F)c(Cl)c2)c(O)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]oxamide?
The InChIKey is FUUUVVMHQSDWDL-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H20ClFN4O3/c1-3-25(4-2)14-7-5-12(17(26)10-14)11-22-24-19(28)18(27)23-13-6-8-16(21)15(20)9-13/h5-11,26H,3-4H2,1-2H3,(H,23,27)(H,24,28)/b22-11+.
What are the key properties of N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]oxamide?
N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]oxamide has a molecular weight of 406.85 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]oxamide is sourced from PubChem (CID 135716149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).