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

C28H30N4O5 — CID 126269997

IUPACN-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccccc3C)cc2)cc1
InChIInChI=1S/C28H30N4O5/c1-3-4-17-36-23-15-11-22(12-16-23)30-27(34)28(35)32-29-18-21-9-13-24(14-10-21)37-19-26(33)31-25-8-6-5-7-20(25)2/h5-16,18H,3-4,17,19H2,1-2H3,(H,30,34)(H,31,33)(H,32,35)/b29-18-
InChIKeyCHYYZCXYMGQOLU-MIXAMLLLSA-N
MW502.57 g/mol
LogP4.28
Rot. Bonds11

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

N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126269997) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
PubChem CID126269997
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC NameN-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCCCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccccc3C)cc2)cc1
InChIInChI=1S/C28H30N4O5/c1-3-4-17-36-23-15-11-22(12-16-23)30-27(34)28(35)32-29-18-21-9-13-24(14-10-21)37-19-26(33)31-25-8-6-5-7-20(25)2/h5-16,18H,3-4,17,19H2,1-2H3,(H,30,34)(H,31,33)(H,32,35)/b29-18-
InChIKeyCHYYZCXYMGQOLU-MIXAMLLLSA-N
XLogP4.28
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126181865
N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126255090
N'-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 6893019
N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 94832973
N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126167618
N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126256973
N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 126173937
N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126268895
N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126162147
N-(4-butoxyphenyl)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]oxamide
CID 135821329
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126277661
N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide
CID 126158955

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126269997) is N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is CCCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccccc3C)cc2)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is CHYYZCXYMGQOLU-MIXAMLLLSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-3-4-17-36-23-15-11-22(12-16-23)30-27(34)28(35)32-29-18-21-9-13-24(14-10-21)37-19-26(33)31-25-8-6-5-7-20(25)2/h5-16,18H,3-4,17,19H2,1-2H3,(H,30,34)(H,31,33)(H,32,35)/b29-18-.
What are the key properties of N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 502.57 g/mol, XLogP of 4.28, 11 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)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126269997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).