2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide

C22H30N2O3S — CID 8680482

IUPAC2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCOc1cc(C)c(CN(C)CC(=O)N(C)Cc2ccc(SC)cc2)cc1OC
InChIInChI=1S/C22H30N2O3S/c1-16-11-20(26-4)21(27-5)12-18(16)14-23(2)15-22(25)24(3)13-17-7-9-19(28-6)10-8-17/h7-12H,13-15H2,1-6H3
InChIKeyVCIRKJCMGIOTNL-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.82
Rot. Bonds9

About 2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide

2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide (PubChem CID 8680482) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
PubChem CID8680482
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCOc1cc(C)c(CN(C)CC(=O)N(C)Cc2ccc(SC)cc2)cc1OC
InChIInChI=1S/C22H30N2O3S/c1-16-11-20(26-4)21(27-5)12-18(16)14-23(2)15-22(25)24(3)13-17-7-9-19(28-6)10-8-17/h7-12H,13-15H2,1-6H3
InChIKeyVCIRKJCMGIOTNL-UHFFFAOYSA-N
XLogP3.82
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The IUPAC name of 2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide (CID 8680482) is 2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide is COc1cc(C)c(CN(C)CC(=O)N(C)Cc2ccc(SC)cc2)cc1OC.
What is the InChIKey of 2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The InChIKey is VCIRKJCMGIOTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-16-11-20(26-4)21(27-5)12-18(16)14-23(2)15-22(25)24(3)13-17-7-9-19(28-6)10-8-17/h7-12H,13-15H2,1-6H3.
What are the key properties of 2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide has a molecular weight of 402.56 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 8680482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).