N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

C28H30N4O6 — CID 126256973

IUPACN-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3cccc(OC)c3)cc2)cc1
InChIInChI=1S/C28H30N4O6/c1-3-4-16-37-23-14-10-21(11-15-23)31-27(34)28(35)32-29-18-20-8-12-24(13-9-20)38-19-26(33)30-22-6-5-7-25(17-22)36-2/h5-15,17-18H,3-4,16,19H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-18-
InChIKeyMXTCKWHMSLSJJJ-MIXAMLLLSA-N
MW518.57 g/mol
LogP3.98
Rot. Bonds12

About N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126256973) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
PubChem CID126256973
Molecular FormulaC28H30N4O6
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC NameN-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3cccc(OC)c3)cc2)cc1
InChIInChI=1S/C28H30N4O6/c1-3-4-16-37-23-14-10-21(11-15-23)31-27(34)28(35)32-29-18-20-8-12-24(13-9-20)38-19-26(33)30-22-6-5-7-25(17-22)36-2/h5-15,17-18H,3-4,16,19H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-18-
InChIKeyMXTCKWHMSLSJJJ-MIXAMLLLSA-N
XLogP3.98
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(4-ethylphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126158077
N-(4-fluorophenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126260706
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxyphenyl)oxamide
CID 126174239
N-(4-butoxyphenyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126167615
N'-[(Z)-(3-methoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8901425
N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126269997
N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126157467
N'-[(Z)-(4-methoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8900317
N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126255090
N'-[(Z)-[2-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126277741
N'-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126164295
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126277661

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126256973) is N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is CCCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3cccc(OC)c3)cc2)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is MXTCKWHMSLSJJJ-MIXAMLLLSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-3-4-16-37-23-14-10-21(11-15-23)31-27(34)28(35)32-29-18-20-8-12-24(13-9-20)38-19-26(33)30-22-6-5-7-25(17-22)36-2/h5-15,17-18H,3-4,16,19H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-18-.
What are the key properties of N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 518.57 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126256973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).