N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide

C23H30N2O5S — CID 40903483

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide
SMILESCCOc1ccc(CCNC(=O)CSCC(=O)Nc2ccc(OC)cc2)cc1OCC
InChIInChI=1S/C23H30N2O5S/c1-4-29-20-11-6-17(14-21(20)30-5-2)12-13-24-22(26)15-31-16-23(27)25-18-7-9-19(28-3)10-8-18/h6-11,14H,4-5,12-13,15-16H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyQHSOOFNMHURXQO-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.52
Rot. Bonds13

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 40903483) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide
PubChem CID40903483
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide
SMILESCCOc1ccc(CCNC(=O)CSCC(=O)Nc2ccc(OC)cc2)cc1OCC
InChIInChI=1S/C23H30N2O5S/c1-4-29-20-11-6-17(14-21(20)30-5-2)12-13-24-22(26)15-31-16-23(27)25-18-7-9-19(28-3)10-8-18/h6-11,14H,4-5,12-13,15-16H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyQHSOOFNMHURXQO-UHFFFAOYSA-N
XLogP3.52
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide (CID 40903483) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide is CCOc1ccc(CCNC(=O)CSCC(=O)Nc2ccc(OC)cc2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is QHSOOFNMHURXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-4-29-20-11-6-17(14-21(20)30-5-2)12-13-24-22(26)15-31-16-23(27)25-18-7-9-19(28-3)10-8-18/h6-11,14H,4-5,12-13,15-16H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 446.57 g/mol, XLogP of 3.52, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 40903483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).