N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]oxamide

C21H24ClN3O4 — CID 8931666

IUPACN-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]oxamide
SMILESCCCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC)c(Cl)c2)cc1
InChIInChI=1S/C21H24ClN3O4/c1-3-5-12-29-17-9-7-16(8-10-17)24-20(26)21(27)25-23-14-15-6-11-19(28-4-2)18(22)13-15/h6-11,13-14H,3-5,12H2,1-2H3,(H,24,26)(H,25,27)/b23-14-
InChIKeyRVGJBEWBGCZBJY-UCQKPKSFSA-N
MW417.89 g/mol
LogP4.01
Rot. Bonds9

About N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]oxamide

N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]oxamide (PubChem CID 8931666) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]oxamide
PubChem CID8931666
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC NameN-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]oxamide
SMILESCCCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC)c(Cl)c2)cc1
InChIInChI=1S/C21H24ClN3O4/c1-3-5-12-29-17-9-7-16(8-10-17)24-20(26)21(27)25-23-14-15-6-11-19(28-4-2)18(22)13-15/h6-11,13-14H,3-5,12H2,1-2H3,(H,24,26)(H,25,27)/b23-14-
InChIKeyRVGJBEWBGCZBJY-UCQKPKSFSA-N
XLogP4.01
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.01
H-Bond Donors ≤ 52
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-chloro-4-methoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8900407
N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)oxamide
CID 8931675
N-(4-butoxyphenyl)-N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxamide
CID 8900859
N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide
CID 137079063
N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126181039
N-(4-butoxyphenyl)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]oxamide
CID 135821329
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]pentanamide
CID 110506895
N-(4-butoxyphenyl)-N'-[(Z)-(3-hydroxyphenyl)methylideneamino]oxamide
CID 126259138
2-[2-chloro-4-[(Z)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989860
N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8989100
[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 5198499
N-(4-butoxyphenyl)-N'-[(Z)-(2-chlorophenyl)methylideneamino]oxamide
CID 8898963

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]oxamide?
The IUPAC name of N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]oxamide (CID 8931666) is N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]oxamide.
What is the SMILES notation for N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]oxamide?
The canonical SMILES for N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]oxamide is CCCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC)c(Cl)c2)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]oxamide?
The InChIKey is RVGJBEWBGCZBJY-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-3-5-12-29-17-9-7-16(8-10-17)24-20(26)21(27)25-23-14-15-6-11-19(28-4-2)18(22)13-15/h6-11,13-14H,3-5,12H2,1-2H3,(H,24,26)(H,25,27)/b23-14-.
What are the key properties of N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]oxamide?
N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]oxamide has a molecular weight of 417.89 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]oxamide is sourced from PubChem (CID 8931666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).