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

C23H30N2O4S — CID 24979479

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
SMILESCCOc1ccc(CCNC(=O)CSCC(=O)Nc2cccc(C)c2)cc1OCC
InChIInChI=1S/C23H30N2O4S/c1-4-28-20-10-9-18(14-21(20)29-5-2)11-12-24-22(26)15-30-16-23(27)25-19-8-6-7-17(3)13-19/h6-10,13-14H,4-5,11-12,15-16H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyLMAWUYPMRDDXEO-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.82
Rot. Bonds12

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

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 24979479) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
PubChem CID24979479
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
SMILESCCOc1ccc(CCNC(=O)CSCC(=O)Nc2cccc(C)c2)cc1OCC
InChIInChI=1S/C23H30N2O4S/c1-4-28-20-10-9-18(14-21(20)29-5-2)11-12-24-22(26)15-30-16-23(27)25-19-8-6-7-17(3)13-19/h6-10,13-14H,4-5,11-12,15-16H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyLMAWUYPMRDDXEO-UHFFFAOYSA-N
XLogP3.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide (CID 24979479) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide is CCOc1ccc(CCNC(=O)CSCC(=O)Nc2cccc(C)c2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is LMAWUYPMRDDXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-4-28-20-10-9-18(14-21(20)29-5-2)11-12-24-22(26)15-30-16-23(27)25-19-8-6-7-17(3)13-19/h6-10,13-14H,4-5,11-12,15-16H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 430.57 g/mol, XLogP of 3.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 24979479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).