(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

C20H25NO3S — CID 2279420

IUPAC(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)[C@@H](C)SCc2ccccc2)cc1OC
InChIInChI=1S/C20H25NO3S/c1-15(25-14-17-7-5-4-6-8-17)20(22)21-12-11-16-9-10-18(23-2)19(13-16)24-3/h4-10,13,15H,11-12,14H2,1-3H3,(H,21,22)/t15-/m1/s1
InChIKeyIKVWMBNPLIPNDJ-OAHLLOKOSA-N
MW359.49 g/mol
LogP3.68
Rot. Bonds9

About (2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (PubChem CID 2279420) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is (2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
PubChem CID2279420
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)[C@@H](C)SCc2ccccc2)cc1OC
InChIInChI=1S/C20H25NO3S/c1-15(25-14-17-7-5-4-6-8-17)20(22)21-12-11-16-9-10-18(23-2)19(13-16)24-3/h4-10,13,15H,11-12,14H2,1-3H3,(H,21,22)/t15-/m1/s1
InChIKeyIKVWMBNPLIPNDJ-OAHLLOKOSA-N
XLogP3.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 132656144
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487637
2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide
CID 51087014
N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide
CID 20713096
(2R)-2-benzylsulfanyl-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 51929540
(2R)-2-[benzyl(methyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 32727323
2-[acetyl(benzyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 133148863
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538
(2S)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-4-phenylbutanamide
CID 142673511
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide
CID 10895204

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The IUPAC name of (2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (CID 2279420) is (2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)[C@@H](C)SCc2ccccc2)cc1OC.
What is the InChIKey of (2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The InChIKey is IKVWMBNPLIPNDJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-15(25-14-17-7-5-4-6-8-17)20(22)21-12-11-16-9-10-18(23-2)19(13-16)24-3/h4-10,13,15H,11-12,14H2,1-3H3,(H,21,22)/t15-/m1/s1.
What are the key properties of (2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide has a molecular weight of 359.49 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 2279420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).