ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-piperidin-1-ylethoxy)anilino]-2-oxoethoxy]phenyl]propanoate

C39H50ClN3O8 — CID 139988196

IUPACethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-piperidin-1-ylethoxy)anilino]-2-oxoethoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCC(=O)Nc2ccc(OCCN3CCCCC3)cc2N(C)C(=O)OC(C)(C)C)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C39H50ClN3O8/c1-6-47-37(45)19-13-29-12-16-32(25-35(29)50-26-28-10-14-30(40)15-11-28)49-27-36(44)41-33-18-17-31(48-23-22-43-20-8-7-9-21-43)24-34(33)42(5)38(46)51-39(2,3)4/h10-12,14-18,24-25H,6-9,13,19-23,26-27H2,1-5H3,(H,41,44)
InChIKeyUXTMUUBFLQLYLH-UHFFFAOYSA-N
MW724.30 g/mol
LogP7.67
Rot. Bonds16

About ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-piperidin-1-ylethoxy)anilino]-2-oxoethoxy]phenyl]propanoate

ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-piperidin-1-ylethoxy)anilino]-2-oxoethoxy]phenyl]propanoate (PubChem CID 139988196) has the molecular formula C39H50ClN3O8 and a molecular weight of 724.30 g/mol. Its IUPAC name is ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-piperidin-1-ylethoxy)anilino]-2-oxoethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-piperidin-1-ylethoxy)anilino]-2-oxoethoxy]phenyl]propanoate
PubChem CID139988196
Molecular FormulaC39H50ClN3O8
Molecular Weight724.30 g/mol
Exact Mass723.33
IUPAC Nameethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-piperidin-1-ylethoxy)anilino]-2-oxoethoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCC(=O)Nc2ccc(OCCN3CCCCC3)cc2N(C)C(=O)OC(C)(C)C)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C39H50ClN3O8/c1-6-47-37(45)19-13-29-12-16-32(25-35(29)50-26-28-10-14-30(40)15-11-28)49-27-36(44)41-33-18-17-31(48-23-22-43-20-8-7-9-21-43)24-34(33)42(5)38(46)51-39(2,3)4/h10-12,14-18,24-25H,6-9,13,19-23,26-27H2,1-5H3,(H,41,44)
InChIKeyUXTMUUBFLQLYLH-UHFFFAOYSA-N
XLogP7.67
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.30
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-piperidin-1-ylethoxy)anilino]-2-oxoethoxy]phenyl]propanoate 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

ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-methylpiperidin-3-yl)oxyanilino]-2-oxoethoxy]phenyl]propanoate
CID 139988070
3-[2-[4-[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]benzoic acid
CID 123937607
ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate
CID 67547983
ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[1-methyl-6-(oxan-4-yloxy)benzimidazol-2-yl]ethoxy]phenyl]propanoate
CID 139988026
ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoate
CID 139988127
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 7524394
tert-butyl N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]phenyl]-N-methylcarbamate
CID 18461414
tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate
CID 89451863
2-(4-chlorophenyl)-N-(2-pyrrolidin-1-ylethoxy)acetamide
CID 110643034
ethyl 1-[2-(4-chlorophenoxy)ethyl]piperidine-4-carboxylate
CID 27186861
ethyl 3-[2-[(4-chlorophenyl)methylamino]phenyl]propanoate
CID 20516656
ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methoxy]phenyl]propanoate
CID 59368643

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-piperidin-1-ylethoxy)anilino]-2-oxoethoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-piperidin-1-ylethoxy)anilino]-2-oxoethoxy]phenyl]propanoate (CID 139988196) is ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-piperidin-1-ylethoxy)anilino]-2-oxoethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-piperidin-1-ylethoxy)anilino]-2-oxoethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-piperidin-1-ylethoxy)anilino]-2-oxoethoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OCC(=O)Nc2ccc(OCCN3CCCCC3)cc2N(C)C(=O)OC(C)(C)C)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-piperidin-1-ylethoxy)anilino]-2-oxoethoxy]phenyl]propanoate?
The InChIKey is UXTMUUBFLQLYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50ClN3O8/c1-6-47-37(45)19-13-29-12-16-32(25-35(29)50-26-28-10-14-30(40)15-11-28)49-27-36(44)41-33-18-17-31(48-23-22-43-20-8-7-9-21-43)24-34(33)42(5)38(46)51-39(2,3)4/h10-12,14-18,24-25H,6-9,13,19-23,26-27H2,1-5H3,(H,41,44).
What are the key properties of ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-piperidin-1-ylethoxy)anilino]-2-oxoethoxy]phenyl]propanoate?
ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-piperidin-1-ylethoxy)anilino]-2-oxoethoxy]phenyl]propanoate has a molecular weight of 724.30 g/mol, XLogP of 7.67, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-piperidin-1-ylethoxy)anilino]-2-oxoethoxy]phenyl]propanoate is sourced from PubChem (CID 139988196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).