N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide

C22H28N2O5S — CID 55388792

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide
SMILESCOCCNC(=O)CSc1ccccc1C(=O)NC(C)c1cc(OC)ccc1OC
InChIInChI=1S/C22H28N2O5S/c1-15(18-13-16(28-3)9-10-19(18)29-4)24-22(26)17-7-5-6-8-20(17)30-14-21(25)23-11-12-27-2/h5-10,13,15H,11-12,14H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyYMMQGAXKQJIMCO-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.05
Rot. Bonds11

About N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide

N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 55388792) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide
PubChem CID55388792
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide
SMILESCOCCNC(=O)CSc1ccccc1C(=O)NC(C)c1cc(OC)ccc1OC
InChIInChI=1S/C22H28N2O5S/c1-15(18-13-16(28-3)9-10-19(18)29-4)24-22(26)17-7-5-6-8-20(17)30-14-21(25)23-11-12-27-2/h5-10,13,15H,11-12,14H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyYMMQGAXKQJIMCO-UHFFFAOYSA-N
XLogP3.05
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-N-(1-phenylethyl)benzamide
CID 55334460
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51207601
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methoxyethylamino)acetamide
CID 78912543
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-iodobenzamide
CID 7366697
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 18116626
1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea
CID 51390311
2-[[[1-(2,5-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111378364
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 9478267
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42986577
[1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42975745
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42590255
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 100712170

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide (CID 55388792) is N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide is COCCNC(=O)CSc1ccccc1C(=O)NC(C)c1cc(OC)ccc1OC.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is YMMQGAXKQJIMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-15(18-13-16(28-3)9-10-19(18)29-4)24-22(26)17-7-5-6-8-20(17)30-14-21(25)23-11-12-27-2/h5-10,13,15H,11-12,14H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide?
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 432.54 g/mol, XLogP of 3.05, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 55388792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).