2-benzyl-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-methylbutanamide

C18H23NO2S — CID 111441195

IUPAC2-benzyl-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-methylbutanamide
SMILESCC(C)C(Cc1ccccc1)C(=O)NCC(O)c1ccsc1
InChIInChI=1S/C18H23NO2S/c1-13(2)16(10-14-6-4-3-5-7-14)18(21)19-11-17(20)15-8-9-22-12-15/h3-9,12-13,16-17,20H,10-11H2,1-2H3,(H,19,21)
InChIKeyLWVALVQQKOCGGC-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.41
Rot. Bonds7

About 2-benzyl-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-methylbutanamide

2-benzyl-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-methylbutanamide (PubChem CID 111441195) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 2-benzyl-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-benzyl-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-methylbutanamide
PubChem CID111441195
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name2-benzyl-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-methylbutanamide
SMILESCC(C)C(Cc1ccccc1)C(=O)NCC(O)c1ccsc1
InChIInChI=1S/C18H23NO2S/c1-13(2)16(10-14-6-4-3-5-7-14)18(21)19-11-17(20)15-8-9-22-12-15/h3-9,12-13,16-17,20H,10-11H2,1-2H3,(H,19,21)
InChIKeyLWVALVQQKOCGGC-UHFFFAOYSA-N
XLogP3.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxy-2-thiophen-3-ylethyl)-2-(methylamino)propanamide
CID 106435392
3-amino-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-methylpropanamide
CID 106435391
3-amino-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-phenylpropanamide;hydrochloride
CID 119798622
N'-(2-hydroxy-2-thiophen-3-ylethyl)-N-(2-phenylethyl)oxamide
CID 90496649
(2S)-2-amino-N-(2-hydroxy-2-thiophen-3-ylethyl)-4-methylpentanamide
CID 113267099
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111440796
(2R)-2-benzyl-3-methyl-N-propylbutanamide
CID 143577799
propan-2-yl N-(2-hydroxy-2-thiophen-3-ylethyl)carbamate
CID 106434937
2-benzyl-3-methyl-N-[3-(methylamino)propyl]butanamide
CID 119430585
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-thiophen-3-ylpropanamide
CID 111450921
2-benzyl-N-[(2R)-2-(ethylamino)propyl]-3-methylbutanamide;hydrochloride
CID 120651072
3-[[(2R)-2-benzyl-3-methylbutanoyl]amino]propanoic acid
CID 124682272

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-methylbutanamide?
The IUPAC name of 2-benzyl-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-methylbutanamide (CID 111441195) is 2-benzyl-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-methylbutanamide.
What is the SMILES notation for 2-benzyl-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-methylbutanamide?
The canonical SMILES for 2-benzyl-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-methylbutanamide is CC(C)C(Cc1ccccc1)C(=O)NCC(O)c1ccsc1.
What is the InChIKey of 2-benzyl-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-methylbutanamide?
The InChIKey is LWVALVQQKOCGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-13(2)16(10-14-6-4-3-5-7-14)18(21)19-11-17(20)15-8-9-22-12-15/h3-9,12-13,16-17,20H,10-11H2,1-2H3,(H,19,21).
What are the key properties of 2-benzyl-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-methylbutanamide?
2-benzyl-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-methylbutanamide has a molecular weight of 317.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-methylbutanamide is sourced from PubChem (CID 111441195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).