ethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate

C35H44N2O4 — CID 90240889

IUPACethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(-c2ccccc2)c(NC(=O)OC2CCC(N(C)CCCc3ccccc3)CC2)c1
InChIInChI=1S/C35H44N2O4/c1-3-40-34(38)18-10-14-28-19-24-32(29-16-8-5-9-17-29)33(26-28)36-35(39)41-31-22-20-30(21-23-31)37(2)25-11-15-27-12-6-4-7-13-27/h4-9,12-13,16-17,19,24,26,30-31H,3,10-11,14-15,18,20-23,25H2,1-2H3,(H,36,39)
InChIKeyJUGFUBXQPMZBAO-UHFFFAOYSA-N
MW556.75 g/mol
LogP7.66
Rot. Bonds13

About ethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate

ethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate (PubChem CID 90240889) has the molecular formula C35H44N2O4 and a molecular weight of 556.75 g/mol. Its IUPAC name is ethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate
PubChem CID90240889
Molecular FormulaC35H44N2O4
Molecular Weight556.75 g/mol
Exact Mass556.33
IUPAC Nameethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(-c2ccccc2)c(NC(=O)OC2CCC(N(C)CCCc3ccccc3)CC2)c1
InChIInChI=1S/C35H44N2O4/c1-3-40-34(38)18-10-14-28-19-24-32(29-16-8-5-9-17-29)33(26-28)36-35(39)41-31-22-20-30(21-23-31)37(2)25-11-15-27-12-6-4-7-13-27/h4-9,12-13,16-17,19,24,26,30-31H,3,10-11,14-15,18,20-23,25H2,1-2H3,(H,36,39)
InChIKeyJUGFUBXQPMZBAO-UHFFFAOYSA-N
XLogP7.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate 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

4-[3-[[4-[hexyl(methyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoic acid
CID 90240286
benzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate
CID 66597128
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-(4-formyl-N-methylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066286
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate
CID 141283640
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597362
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide
CID 66597079
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
(1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66761153
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 141283646
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-(4-formyl-2-methylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate iodide
CID 87138818
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
CID 141283660
[5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 90240833

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate?
The IUPAC name of ethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate (CID 90240889) is ethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate.
What is the SMILES notation for ethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate?
The canonical SMILES for ethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate is CCOC(=O)CCCc1ccc(-c2ccccc2)c(NC(=O)OC2CCC(N(C)CCCc3ccccc3)CC2)c1.
What is the InChIKey of ethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate?
The InChIKey is JUGFUBXQPMZBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O4/c1-3-40-34(38)18-10-14-28-19-24-32(29-16-8-5-9-17-29)33(26-28)36-35(39)41-31-22-20-30(21-23-31)37(2)25-11-15-27-12-6-4-7-13-27/h4-9,12-13,16-17,19,24,26,30-31H,3,10-11,14-15,18,20-23,25H2,1-2H3,(H,36,39).
What are the key properties of ethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate?
ethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate has a molecular weight of 556.75 g/mol, XLogP of 7.66, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate is sourced from PubChem (CID 90240889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).