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

C18H28FNO4 — CID 42682181

IUPAC[3-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(CCCOC)Cc1ccccc1F
InChIInChI=1S/C18H28FNO4/c1-3-7-18(22)24-14-16(21)13-20(10-6-11-23-2)12-15-8-4-5-9-17(15)19/h4-5,8-9,16,21H,3,6-7,10-14H2,1-2H3
InChIKeyLMPRGIJPJGNIDM-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.37
Rot. Bonds12

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

[3-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate (PubChem CID 42682181) has the molecular formula C18H28FNO4 and a molecular weight of 341.42 g/mol. Its IUPAC name is [3-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate
PubChem CID42682181
Molecular FormulaC18H28FNO4
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name[3-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(CCCOC)Cc1ccccc1F
InChIInChI=1S/C18H28FNO4/c1-3-7-18(22)24-14-16(21)13-20(10-6-11-23-2)12-15-8-4-5-9-17(15)19/h4-5,8-9,16,21H,3,6-7,10-14H2,1-2H3
InChIKeyLMPRGIJPJGNIDM-UHFFFAOYSA-N
XLogP2.37
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [3-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate (CID 42682181) is [3-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate is CCCC(=O)OCC(O)CN(CCCOC)Cc1ccccc1F.
What is the InChIKey of [3-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate?
The InChIKey is LMPRGIJPJGNIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO4/c1-3-7-18(22)24-14-16(21)13-20(10-6-11-23-2)12-15-8-4-5-9-17(15)19/h4-5,8-9,16,21H,3,6-7,10-14H2,1-2H3.
What are the key properties of [3-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate?
[3-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate has a molecular weight of 341.42 g/mol, XLogP of 2.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 42682181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).