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

C21H26FNO3 — CID 46007649

IUPAC[3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C21H26FNO3/c1-2-6-21(25)26-16-20(24)15-23(13-17-7-4-3-5-8-17)14-18-9-11-19(22)12-10-18/h3-5,7-12,20,24H,2,6,13-16H2,1H3
InChIKeyPPWMMQZVXJQTRT-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.53
Rot. Bonds10

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

[3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 46007649) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is [3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
PubChem CID46007649
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name[3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C21H26FNO3/c1-2-6-21(25)26-16-20(24)15-23(13-17-7-4-3-5-8-17)14-18-9-11-19(22)12-10-18/h3-5,7-12,20,24H,2,6,13-16H2,1H3
InChIKeyPPWMMQZVXJQTRT-UHFFFAOYSA-N
XLogP3.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate (CID 46007649) is [3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OCC(O)CN(Cc1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of [3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The InChIKey is PPWMMQZVXJQTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-2-6-21(25)26-16-20(24)15-23(13-17-7-4-3-5-8-17)14-18-9-11-19(22)12-10-18/h3-5,7-12,20,24H,2,6,13-16H2,1H3.
What are the key properties of [3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
[3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate has a molecular weight of 359.44 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 46007649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).