[3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate

C19H25NO3S — CID 42837187

IUPAC[3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C19H25NO3S/c1-2-7-19(22)23-15-17(21)13-20(14-18-10-6-11-24-18)12-16-8-4-3-5-9-16/h3-6,8-11,17,21H,2,7,12-15H2,1H3
InChIKeyYOFLQRSMZKRKRS-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.45
Rot. Bonds10

About [3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate

[3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate (PubChem CID 42837187) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is [3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
PubChem CID42837187
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name[3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C19H25NO3S/c1-2-7-19(22)23-15-17(21)13-20(14-18-10-6-11-24-18)12-16-8-4-3-5-9-16/h3-6,8-11,17,21H,2,7,12-15H2,1H3
InChIKeyYOFLQRSMZKRKRS-UHFFFAOYSA-N
XLogP3.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 46007143
[(2R)-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
CID 93147255
(2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 93164463
[(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164825
2-[benzyl(thiophen-2-ylmethyl)amino]-1-phenylethanol
CID 42837186
[(2R)-3-[furan-2-ylmethyl(thiophen-3-ylmethyl)amino]-2-hydroxypropyl] butanoate
CID 93162504
[(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164283
[2-hydroxy-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
CID 42682150
[(2S)-3-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164021
[(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93163907
[(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93165048
1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007797

Frequently Asked Questions

What is the IUPAC name of [3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate (CID 42837187) is [3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate is CCCC(=O)OCC(O)CN(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of [3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate?
The InChIKey is YOFLQRSMZKRKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-2-7-19(22)23-15-17(21)13-20(14-18-10-6-11-24-18)12-16-8-4-3-5-9-16/h3-6,8-11,17,21H,2,7,12-15H2,1H3.
What are the key properties of [3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate?
[3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate has a molecular weight of 347.48 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 42837187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).