N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide

C22H28N2O5S — CID 40824439

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSCC(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H28N2O5S/c1-4-29-18-8-6-17(7-9-18)24-22(26)15-30-14-21(25)23-12-11-16-5-10-19(27-2)20(13-16)28-3/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyNTQVNYRQWJQVNT-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.13
Rot. Bonds12

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 40824439) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide
PubChem CID40824439
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSCC(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H28N2O5S/c1-4-29-18-8-6-17(7-9-18)24-22(26)15-30-14-21(25)23-12-11-16-5-10-19(27-2)20(13-16)28-3/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyNTQVNYRQWJQVNT-UHFFFAOYSA-N
XLogP3.13
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 17386439
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 40903482
4-(3,4-dimethoxyphenyl)-N-(4-ethoxyphenyl)butanamide
CID 110422258
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 7731832
2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 16807279
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9241198
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 19220649
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylsulfanylphenoxy)acetamide
CID 7893707
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 19177361
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]acetamide
CID 24574639

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide (CID 40824439) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide is CCOc1ccc(NC(=O)CSCC(=O)NCCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is NTQVNYRQWJQVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-4-29-18-8-6-17(7-9-18)24-22(26)15-30-14-21(25)23-12-11-16-5-10-19(27-2)20(13-16)28-3/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 432.54 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 40824439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).