3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide

C19H22N2O3S — CID 51303066

IUPAC3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CCN(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O3S/c1-21(12-14-7-8-16-17(11-14)24-13-23-16)10-9-19(22)20-15-5-3-4-6-18(15)25-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,20,22)
InChIKeyBPRQCUBGOONTEX-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.60
Rot. Bonds7

About 3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide

3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide (PubChem CID 51303066) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide
PubChem CID51303066
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CCN(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O3S/c1-21(12-14-7-8-16-17(11-14)24-13-23-16)10-9-19(22)20-15-5-3-4-6-18(15)25-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,20,22)
InChIKeyBPRQCUBGOONTEX-UHFFFAOYSA-N
XLogP3.60
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-benzylphenyl)acetamide
CID 8746784
N-(4-chloro-2-fluorophenyl)-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide
CID 24589161
3-[3-hydroxybutyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide
CID 111496944
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 9166245
3-[(5-bromofuran-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)propanamide
CID 37423353
5-[[[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-sulfinoamino]methyl]-1,3-benzodioxole
CID 67043474
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(2-propan-2-ylphenyl)acetamide
CID 17400891
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-fluoro-4-methylphenyl)acetamide
CID 8746746
2-[[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetyl]amino]-N-cyclopentylbenzamide
CID 8748179
2-(1,3-benzodioxol-5-yl)-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 119439603
2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 2698816
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-propan-2-ylphenyl)propanamide
CID 51244258

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide?
The IUPAC name of 3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide (CID 51303066) is 3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide?
The canonical SMILES for 3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide is CSc1ccccc1NC(=O)CCN(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide?
The InChIKey is BPRQCUBGOONTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-21(12-14-7-8-16-17(11-14)24-13-23-16)10-9-19(22)20-15-5-3-4-6-18(15)25-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,20,22).
What are the key properties of 3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide?
3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide has a molecular weight of 358.46 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 51303066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).