ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate

C35H38N2O4S — CID 140500697

IUPACethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
SMILESCCCCOc1ccc(NC(=O)N(CCc2ccccc2)c2ccc(Sc3ccc(CC(=O)OCC)cc3)cc2)cc1
InChIInChI=1S/C35H38N2O4S/c1-3-5-25-41-31-17-13-29(14-18-31)36-35(39)37(24-23-27-9-7-6-8-10-27)30-15-21-33(22-16-30)42-32-19-11-28(12-20-32)26-34(38)40-4-2/h6-22H,3-5,23-26H2,1-2H3,(H,36,39)
InChIKeyXOTQUTDGAUDJEP-UHFFFAOYSA-N
MW582.77 g/mol
LogP8.40
Rot. Bonds14

About ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate

ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate (PubChem CID 140500697) has the molecular formula C35H38N2O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
PubChem CID140500697
Molecular FormulaC35H38N2O4S
Molecular Weight582.77 g/mol
Exact Mass582.26
IUPAC Nameethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
SMILESCCCCOc1ccc(NC(=O)N(CCc2ccccc2)c2ccc(Sc3ccc(CC(=O)OCC)cc3)cc2)cc1
InChIInChI=1S/C35H38N2O4S/c1-3-5-25-41-31-17-13-29(14-18-31)36-35(39)37(24-23-27-9-7-6-8-10-27)30-15-21-33(22-16-30)42-32-19-11-28(12-20-32)26-34(38)40-4-2/h6-22H,3-5,23-26H2,1-2H3,(H,36,39)
InChIKeyXOTQUTDGAUDJEP-UHFFFAOYSA-N
XLogP8.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.77
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate with MolForge

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Related Compounds

[4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 91216328
ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500747
ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500692
ethyl 2-[4-[4-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500717
[4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 91237966
ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 10049016
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
ethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500758
1-methyl-1-(2-phenoxyethyl)-3-(4-propylphenyl)urea
CID 112825014
2-(4-ethoxyphenoxy)ethyl 2-(4-acetamidophenyl)acetate
CID 8610737
N-(4-butoxyphenyl)-2-(2-phenylethylamino)acetamide
CID 54815208
4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17066999

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate (CID 140500697) is ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate is CCCCOc1ccc(NC(=O)N(CCc2ccccc2)c2ccc(Sc3ccc(CC(=O)OCC)cc3)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate?
The InChIKey is XOTQUTDGAUDJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O4S/c1-3-5-25-41-31-17-13-29(14-18-31)36-35(39)37(24-23-27-9-7-6-8-10-27)30-15-21-33(22-16-30)42-32-19-11-28(12-20-32)26-34(38)40-4-2/h6-22H,3-5,23-26H2,1-2H3,(H,36,39).
What are the key properties of ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate?
ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate has a molecular weight of 582.77 g/mol, XLogP of 8.40, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate is sourced from PubChem (CID 140500697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).