4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide

C21H26N2O3S — CID 66679101

IUPAC4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide
SMILESCNC(=O)c1ccc(SCCCC(=O)N(C)Cc2ccccc2OC)cc1
InChIInChI=1S/C21H26N2O3S/c1-22-21(25)16-10-12-18(13-11-16)27-14-6-9-20(24)23(2)15-17-7-4-5-8-19(17)26-3/h4-5,7-8,10-13H,6,9,14-15H2,1-3H3,(H,22,25)
InChIKeyJPJVERWSHNDTKB-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.59
Rot. Bonds9

About 4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide

4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide (PubChem CID 66679101) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide
PubChem CID66679101
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide
SMILESCNC(=O)c1ccc(SCCCC(=O)N(C)Cc2ccccc2OC)cc1
InChIInChI=1S/C21H26N2O3S/c1-22-21(25)16-10-12-18(13-11-16)27-14-6-9-20(24)23(2)15-17-7-4-5-8-19(17)26-3/h4-5,7-8,10-13H,6,9,14-15H2,1-3H3,(H,22,25)
InChIKeyJPJVERWSHNDTKB-UHFFFAOYSA-N
XLogP3.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide
CID 46234494
N-[(2-methoxyphenyl)methyl]-N-methyl-3-phenylsulfanylpropanamide
CID 46778454
N-[(2-methoxyphenyl)methyl]-N-methyl-4-quinolin-2-ylsulfanylbutanamide
CID 46234651
N-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46234490
N-[(2-methoxyphenyl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 43909023
2-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 51099203
7-amino-N-[(2-methoxyphenyl)methyl]-N-methylheptanamide
CID 61027379
3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62232246
N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 60630949
2-(2-methoxyphenyl)-N-(3-phenylsulfanylpropyl)acetamide
CID 38567183
2-amino-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 60718962
3-cyano-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 94685610

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide?
The IUPAC name of 4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide (CID 66679101) is 4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide.
What is the SMILES notation for 4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide?
The canonical SMILES for 4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide is CNC(=O)c1ccc(SCCCC(=O)N(C)Cc2ccccc2OC)cc1.
What is the InChIKey of 4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide?
The InChIKey is JPJVERWSHNDTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-22-21(25)16-10-12-18(13-11-16)27-14-6-9-20(24)23(2)15-17-7-4-5-8-19(17)26-3/h4-5,7-8,10-13H,6,9,14-15H2,1-3H3,(H,22,25).
What are the key properties of 4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide?
4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide has a molecular weight of 386.52 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide is sourced from PubChem (CID 66679101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).