N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide

C17H23N3O3S — CID 2998803

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCOc1ccc(CCN(C)C(=O)CSc2nccn2C)cc1OC
InChIInChI=1S/C17H23N3O3S/c1-19(16(21)12-24-17-18-8-10-20(17)2)9-7-13-5-6-14(22-3)15(11-13)23-4/h5-6,8,10-11H,7,9,12H2,1-4H3
InChIKeyUVBKAFWDUYGBJX-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.23
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 2998803) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID2998803
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCOc1ccc(CCN(C)C(=O)CSc2nccn2C)cc1OC
InChIInChI=1S/C17H23N3O3S/c1-19(16(21)12-24-17-18-8-10-20(17)2)9-7-13-5-6-14(22-3)15(11-13)23-4/h5-6,8,10-11H,7,9,12H2,1-4H3
InChIKeyUVBKAFWDUYGBJX-UHFFFAOYSA-N
XLogP2.23
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 2998803) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide is COc1ccc(CCN(C)C(=O)CSc2nccn2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is UVBKAFWDUYGBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-19(16(21)12-24-17-18-8-10-20(17)2)9-7-13-5-6-14(22-3)15(11-13)23-4/h5-6,8,10-11H,7,9,12H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 349.46 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 2998803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).