N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide

C22H30N2O2S — CID 98768521

IUPACN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN(C)[C@H](C)c2ccc([S@](C)=O)cc2)cc1C
InChIInChI=1S/C22H30N2O2S/c1-15-7-8-20(13-16(15)2)17(3)23-22(25)14-24(5)18(4)19-9-11-21(12-10-19)27(6)26/h7-13,17-18H,14H2,1-6H3,(H,23,25)/t17-,18+,27-/m0/s1
InChIKeyBXBFBOXCDAQKED-WNGDZKDKSA-N
MW386.56 g/mol
LogP3.91
Rot. Bonds7

About N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide

N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide (PubChem CID 98768521) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide
PubChem CID98768521
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC NameN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN(C)[C@H](C)c2ccc([S@](C)=O)cc2)cc1C
InChIInChI=1S/C22H30N2O2S/c1-15-7-8-20(13-16(15)2)17(3)23-22(25)14-24(5)18(4)19-9-11-21(12-10-19)27(6)26/h7-13,17-18H,14H2,1-6H3,(H,23,25)/t17-,18+,27-/m0/s1
InChIKeyBXBFBOXCDAQKED-WNGDZKDKSA-N
XLogP3.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide with MolForge

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Related Compounds

[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368319
2-[[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 51224203
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 34161966
2-[bis(2-hydroxyethyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 110881147
2-[[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide
CID 8906855
3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]propanamide
CID 97070859
2-[[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 51243480
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide
CID 8894626
3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 17326498
N-[1-(3,4-dimethylphenyl)ethyl]-2-[methyl(thiophen-3-ylmethyl)amino]acetamide
CID 46671982
N-[1-(3,4-dimethylphenyl)ethyl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 24607037
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 30988567

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide (CID 98768521) is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide is Cc1ccc([C@H](C)NC(=O)CN(C)[C@H](C)c2ccc([S@](C)=O)cc2)cc1C.
What is the InChIKey of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide?
The InChIKey is BXBFBOXCDAQKED-WNGDZKDKSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-15-7-8-20(13-16(15)2)17(3)23-22(25)14-24(5)18(4)19-9-11-21(12-10-19)27(6)26/h7-13,17-18H,14H2,1-6H3,(H,23,25)/t17-,18+,27-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide?
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide has a molecular weight of 386.56 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide is sourced from PubChem (CID 98768521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).