4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide

C15H24N2O3S — CID 119333284

IUPAC4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide
SMILESCOc1cc(CN(C)C(=O)CCCN)c(SC)cc1OC
InChIInChI=1S/C15H24N2O3S/c1-17(15(18)6-5-7-16)10-11-8-12(19-2)13(20-3)9-14(11)21-4/h8-9H,5-7,10,16H2,1-4H3
InChIKeyUADDJJKPJSTNCN-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.12
Rot. Bonds8

About 4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide

4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide (PubChem CID 119333284) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide
PubChem CID119333284
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide
SMILESCOc1cc(CN(C)C(=O)CCCN)c(SC)cc1OC
InChIInChI=1S/C15H24N2O3S/c1-17(15(18)6-5-7-16)10-11-8-12(19-2)13(20-3)9-14(11)21-4/h8-9H,5-7,10,16H2,1-4H3
InChIKeyUADDJJKPJSTNCN-UHFFFAOYSA-N
XLogP2.12
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[(5-ethyl-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 115155352
(2S)-2-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,4-dimethylpentanamide
CID 119800637
4-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 54868981
7-amino-N-[(2-methoxyphenyl)methyl]-N-methylheptanamide
CID 61027379
3-amino-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylpropanamide
CID 94687738
4-amino-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylbutanamide
CID 115155334
4-amino-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylbutanamide
CID 115155361
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethyl-3-(methylamino)propanamide;hydrochloride
CID 119800612
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride
CID 119800610
N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide
CID 115193852
6-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-methylhexanamide
CID 60936664
2-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
CID 115151637

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide?
The IUPAC name of 4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide (CID 119333284) is 4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide is COc1cc(CN(C)C(=O)CCCN)c(SC)cc1OC.
What is the InChIKey of 4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide?
The InChIKey is UADDJJKPJSTNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-17(15(18)6-5-7-16)10-11-8-12(19-2)13(20-3)9-14(11)21-4/h8-9H,5-7,10,16H2,1-4H3.
What are the key properties of 4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide?
4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide has a molecular weight of 312.44 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 119333284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).