N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide

C20H22ClN3O5 — CID 137079063

IUPACN-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide
SMILESCCCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Cl)c(O)c(OC)c2)cc1
InChIInChI=1S/C20H22ClN3O5/c1-3-4-9-29-15-7-5-14(6-8-15)23-19(26)20(27)24-22-12-13-10-16(21)18(25)17(11-13)28-2/h5-8,10-12,25H,3-4,9H2,1-2H3,(H,23,26)(H,24,27)/b22-12-
InChIKeyJAQHLGZEFOFKDI-UUYOSTAYSA-N
MW419.87 g/mol
LogP3.32
Rot. Bonds8

About N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide

N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide (PubChem CID 137079063) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide
PubChem CID137079063
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC NameN-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide
SMILESCCCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Cl)c(O)c(OC)c2)cc1
InChIInChI=1S/C20H22ClN3O5/c1-3-4-9-29-15-7-5-14(6-8-15)23-19(26)20(27)24-22-12-13-10-16(21)18(25)17(11-13)28-2/h5-8,10-12,25H,3-4,9H2,1-2H3,(H,23,26)(H,24,27)/b22-12-
InChIKeyJAQHLGZEFOFKDI-UUYOSTAYSA-N
XLogP3.32
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-(4-butoxyphenyl)-N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxamide
CID 8900859
N'-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8900407
N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]oxamide
CID 8931666
N'-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 8931757
N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8989100
N'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126164026
[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 5198499
N'-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)oxamide
CID 137079049
N-(4-butoxyphenyl)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]oxamide
CID 135821329
N-(4-butoxyphenyl)-N'-[(Z)-(3-hydroxyphenyl)methylideneamino]oxamide
CID 126259138
N'-[(Z)-(4-methoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8900317
N'-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 137059421

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide?
The IUPAC name of N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide (CID 137079063) is N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide.
What is the SMILES notation for N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide?
The canonical SMILES for N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide is CCCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Cl)c(O)c(OC)c2)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide?
The InChIKey is JAQHLGZEFOFKDI-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-3-4-9-29-15-7-5-14(6-8-15)23-19(26)20(27)24-22-12-13-10-16(21)18(25)17(11-13)28-2/h5-8,10-12,25H,3-4,9H2,1-2H3,(H,23,26)(H,24,27)/b22-12-.
What are the key properties of N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide?
N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide has a molecular weight of 419.87 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide is sourced from PubChem (CID 137079063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).