ethyl 2-[4-[[4-[(2-ethoxy-2-oxoacetyl)amino]phenyl]methyl]anilino]-2-oxoacetate;N-(2-ethylhexyl)-N'-[4-[[4-[[2-(2-ethylhexylamino)-2-oxoacetyl]amino]phenyl]methyl]phenyl]oxamide

C54H70N6O10 — CID 161032414

IUPACethyl 2-[4-[[4-[(2-ethoxy-2-oxoacetyl)amino]phenyl]methyl]anilino]-2-oxoacetate;N-(2-ethylhexyl)-N'-[4-[[4-[[2-(2-ethylhexylamino)-2-oxoacetyl]amino]phenyl]methyl]phenyl]oxamide
SMILESCCCCC(CC)CNC(=O)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(=O)NCC(CC)CCCC)cc2)cc1.CCOC(=O)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(=O)OCC)cc2)cc1
InChIInChI=1S/C33H48N4O4.C21H22N2O6/c1-5-9-11-24(7-3)22-34-30(38)32(40)36-28-17-13-26(14-18-28)21-27-15-19-29(20-16-27)37-33(41)31(39)35-23-25(8-4)12-10-6-2;1-3-28-20(26)18(24)22-16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)23-19(25)21(27)29-4-2/h13-20,24-25H,5-12,21-23H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41);5-12H,3-4,13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyTZUIYWJOTBYJHQ-UHFFFAOYSA-N
MW963.19 g/mol
LogP8.10
Rot. Bonds22

About ethyl 2-[4-[[4-[(2-ethoxy-2-oxoacetyl)amino]phenyl]methyl]anilino]-2-oxoacetate;N-(2-ethylhexyl)-N'-[4-[[4-[[2-(2-ethylhexylamino)-2-oxoacetyl]amino]phenyl]methyl]phenyl]oxamide

ethyl 2-[4-[[4-[(2-ethoxy-2-oxoacetyl)amino]phenyl]methyl]anilino]-2-oxoacetate;N-(2-ethylhexyl)-N'-[4-[[4-[[2-(2-ethylhexylamino)-2-oxoacetyl]amino]phenyl]methyl]phenyl]oxamide (PubChem CID 161032414) has the molecular formula C54H70N6O10 and a molecular weight of 963.19 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[(2-ethoxy-2-oxoacetyl)amino]phenyl]methyl]anilino]-2-oxoacetate;N-(2-ethylhexyl)-N'-[4-[[4-[[2-(2-ethylhexylamino)-2-oxoacetyl]amino]phenyl]methyl]phenyl]oxamide.

Molecular Properties

Compound Nameethyl 2-[4-[[4-[(2-ethoxy-2-oxoacetyl)amino]phenyl]methyl]anilino]-2-oxoacetate;N-(2-ethylhexyl)-N'-[4-[[4-[[2-(2-ethylhexylamino)-2-oxoacetyl]amino]phenyl]methyl]phenyl]oxamide
PubChem CID161032414
Molecular FormulaC54H70N6O10
Molecular Weight963.19 g/mol
Exact Mass962.52
IUPAC Nameethyl 2-[4-[[4-[(2-ethoxy-2-oxoacetyl)amino]phenyl]methyl]anilino]-2-oxoacetate;N-(2-ethylhexyl)-N'-[4-[[4-[[2-(2-ethylhexylamino)-2-oxoacetyl]amino]phenyl]methyl]phenyl]oxamide
SMILESCCCCC(CC)CNC(=O)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(=O)NCC(CC)CCCC)cc2)cc1.CCOC(=O)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(=O)OCC)cc2)cc1
InChIInChI=1S/C33H48N4O4.C21H22N2O6/c1-5-9-11-24(7-3)22-34-30(38)32(40)36-28-17-13-26(14-18-28)21-27-15-19-29(20-16-27)37-33(41)31(39)35-23-25(8-4)12-10-6-2;1-3-28-20(26)18(24)22-16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)23-19(25)21(27)29-4-2/h13-20,24-25H,5-12,21-23H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41);5-12H,3-4,13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyTZUIYWJOTBYJHQ-UHFFFAOYSA-N
XLogP8.10
TPSA227.20 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.19
LogP ≤ 58.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[[4-[(2-ethoxy-2-oxoacetyl)amino]phenyl]methyl]anilino]-2-oxoacetate;N-(2-ethylhexyl)-N'-[4-[[4-[[2-(2-ethylhexylamino)-2-oxoacetyl]amino]phenyl]methyl]phenyl]oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-ethylhexyl)-N'-phenyloxamide
CID 3102544
N'-(3,5-dimethylphenyl)-N-(2-ethylhexyl)oxamide
CID 4272614
N'-(3-chloro-4-methylphenyl)-N-[(2S)-2-ethylhexyl]oxamide
CID 2291750
N-[(2S)-2-ethylhexyl]-N'-(3-fluorophenyl)oxamide
CID 2291432
1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea
CID 19651723
N-(2-ethylhexyl)-N'-(2-ethylphenyl)oxamide
CID 4656011
N-octyl-N'-[4-[[4-(2-oxopropanoylamino)phenyl]methyl]phenyl]oxamide
CID 135298855
methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
CID 134368618
N-(2-ethylhexyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 47205589
sodium;2-ethylhexyl N-(2-ethylhexyl)carbamate;hydride
CID 175143259
methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate
CID 2880570
1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea
CID 19651786

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[(2-ethoxy-2-oxoacetyl)amino]phenyl]methyl]anilino]-2-oxoacetate;N-(2-ethylhexyl)-N'-[4-[[4-[[2-(2-ethylhexylamino)-2-oxoacetyl]amino]phenyl]methyl]phenyl]oxamide?
The IUPAC name of ethyl 2-[4-[[4-[(2-ethoxy-2-oxoacetyl)amino]phenyl]methyl]anilino]-2-oxoacetate;N-(2-ethylhexyl)-N'-[4-[[4-[[2-(2-ethylhexylamino)-2-oxoacetyl]amino]phenyl]methyl]phenyl]oxamide (CID 161032414) is ethyl 2-[4-[[4-[(2-ethoxy-2-oxoacetyl)amino]phenyl]methyl]anilino]-2-oxoacetate;N-(2-ethylhexyl)-N'-[4-[[4-[[2-(2-ethylhexylamino)-2-oxoacetyl]amino]phenyl]methyl]phenyl]oxamide.
What is the SMILES notation for ethyl 2-[4-[[4-[(2-ethoxy-2-oxoacetyl)amino]phenyl]methyl]anilino]-2-oxoacetate;N-(2-ethylhexyl)-N'-[4-[[4-[[2-(2-ethylhexylamino)-2-oxoacetyl]amino]phenyl]methyl]phenyl]oxamide?
The canonical SMILES for ethyl 2-[4-[[4-[(2-ethoxy-2-oxoacetyl)amino]phenyl]methyl]anilino]-2-oxoacetate;N-(2-ethylhexyl)-N'-[4-[[4-[[2-(2-ethylhexylamino)-2-oxoacetyl]amino]phenyl]methyl]phenyl]oxamide is CCCCC(CC)CNC(=O)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(=O)NCC(CC)CCCC)cc2)cc1.CCOC(=O)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[4-[(2-ethoxy-2-oxoacetyl)amino]phenyl]methyl]anilino]-2-oxoacetate;N-(2-ethylhexyl)-N'-[4-[[4-[[2-(2-ethylhexylamino)-2-oxoacetyl]amino]phenyl]methyl]phenyl]oxamide?
The InChIKey is TZUIYWJOTBYJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O4.C21H22N2O6/c1-5-9-11-24(7-3)22-34-30(38)32(40)36-28-17-13-26(14-18-28)21-27-15-19-29(20-16-27)37-33(41)31(39)35-23-25(8-4)12-10-6-2;1-3-28-20(26)18(24)22-16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)23-19(25)21(27)29-4-2/h13-20,24-25H,5-12,21-23H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41);5-12H,3-4,13H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 2-[4-[[4-[(2-ethoxy-2-oxoacetyl)amino]phenyl]methyl]anilino]-2-oxoacetate;N-(2-ethylhexyl)-N'-[4-[[4-[[2-(2-ethylhexylamino)-2-oxoacetyl]amino]phenyl]methyl]phenyl]oxamide?
ethyl 2-[4-[[4-[(2-ethoxy-2-oxoacetyl)amino]phenyl]methyl]anilino]-2-oxoacetate;N-(2-ethylhexyl)-N'-[4-[[4-[[2-(2-ethylhexylamino)-2-oxoacetyl]amino]phenyl]methyl]phenyl]oxamide has a molecular weight of 963.19 g/mol, XLogP of 8.10, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-[(2-ethoxy-2-oxoacetyl)amino]phenyl]methyl]anilino]-2-oxoacetate;N-(2-ethylhexyl)-N'-[4-[[4-[[2-(2-ethylhexylamino)-2-oxoacetyl]amino]phenyl]methyl]phenyl]oxamide is sourced from PubChem (CID 161032414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).