N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide

C31H36N4O5 — CID 126181916

IUPACN'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C(C)C)cc2)ccc1OCC(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C31H36N4O5/c1-5-22-9-14-26(15-10-22)34-29(36)20-40-27-16-11-24(17-28(27)39-6-2)19-33-35-31(38)30(37)32-18-23-7-12-25(13-8-23)21(3)4/h7-17,19,21H,5-6,18,20H2,1-4H3,(H,32,37)(H,34,36)(H,35,38)/b33-19-
InChIKeyUBDGIWSXWDRFNQ-APTWKGOFSA-N
MW544.65 g/mol
LogP4.56
Rot. Bonds12

About N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide

N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (PubChem CID 126181916) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
PubChem CID126181916
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC NameN'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C(C)C)cc2)ccc1OCC(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C31H36N4O5/c1-5-22-9-14-26(15-10-22)34-29(36)20-40-27-16-11-24(17-28(27)39-6-2)19-33-35-31(38)30(37)32-18-23-7-12-25(13-8-23)21(3)4/h7-17,19,21H,5-6,18,20H2,1-4H3,(H,32,37)(H,34,36)(H,35,38)/b33-19-
InChIKeyUBDGIWSXWDRFNQ-APTWKGOFSA-N
XLogP4.56
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126266405
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126170241
N'-[(Z)-[2-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126266702
N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 8931669
N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126181971
N'-[(Z)-[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126165343
N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126181022
N'-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126259031
N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 8932041
N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 8900870
N'-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126163332
N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-ethyloxamide
CID 126161835

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?
The IUPAC name of N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (CID 126181916) is N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.
What is the SMILES notation for N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?
The canonical SMILES for N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C(C)C)cc2)ccc1OCC(=O)Nc1ccc(CC)cc1.
What is the InChIKey of N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?
The InChIKey is UBDGIWSXWDRFNQ-APTWKGOFSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-5-22-9-14-26(15-10-22)34-29(36)20-40-27-16-11-24(17-28(27)39-6-2)19-33-35-31(38)30(37)32-18-23-7-12-25(13-8-23)21(3)4/h7-17,19,21H,5-6,18,20H2,1-4H3,(H,32,37)(H,34,36)(H,35,38)/b33-19-.
What are the key properties of N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?
N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide has a molecular weight of 544.65 g/mol, XLogP of 4.56, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide is sourced from PubChem (CID 126181916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).