[3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate

C21H25F2NO3 — CID 46007927

IUPAC[3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccccc1)Cc1ccc(F)cc1F
InChIInChI=1S/C21H25F2NO3/c1-2-6-21(26)27-15-19(25)14-24(12-16-7-4-3-5-8-16)13-17-9-10-18(22)11-20(17)23/h3-5,7-11,19,25H,2,6,12-15H2,1H3
InChIKeyPUKZNQVXFFUGSE-UHFFFAOYSA-N
MW377.43 g/mol
LogP3.67
Rot. Bonds10

About [3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate

[3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 46007927) has the molecular formula C21H25F2NO3 and a molecular weight of 377.43 g/mol. Its IUPAC name is [3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
PubChem CID46007927
Molecular FormulaC21H25F2NO3
Molecular Weight377.43 g/mol
Exact Mass377.18
IUPAC Name[3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccccc1)Cc1ccc(F)cc1F
InChIInChI=1S/C21H25F2NO3/c1-2-6-21(26)27-15-19(25)14-24(12-16-7-4-3-5-8-16)13-17-9-10-18(22)11-20(17)23/h3-5,7-11,19,25H,2,6,12-15H2,1H3
InChIKeyPUKZNQVXFFUGSE-UHFFFAOYSA-N
XLogP3.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate (CID 46007927) is [3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OCC(O)CN(Cc1ccccc1)Cc1ccc(F)cc1F.
What is the InChIKey of [3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The InChIKey is PUKZNQVXFFUGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO3/c1-2-6-21(26)27-15-19(25)14-24(12-16-7-4-3-5-8-16)13-17-9-10-18(22)11-20(17)23/h3-5,7-11,19,25H,2,6,12-15H2,1H3.
What are the key properties of [3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
[3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate has a molecular weight of 377.43 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 46007927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).