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

C23H30FNO3 — CID 46007260

IUPAC[3-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccc(F)cc1)Cc1ccc(C)cc1C
InChIInChI=1S/C23H30FNO3/c1-4-5-23(27)28-16-22(26)15-25(13-19-7-10-21(24)11-8-19)14-20-9-6-17(2)12-18(20)3/h6-12,22,26H,4-5,13-16H2,1-3H3
InChIKeyZABMFINZWNWVCH-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.15
Rot. Bonds10

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

[3-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 46007260) has the molecular formula C23H30FNO3 and a molecular weight of 387.50 g/mol. Its IUPAC name is [3-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
PubChem CID46007260
Molecular FormulaC23H30FNO3
Molecular Weight387.50 g/mol
Exact Mass387.22
IUPAC Name[3-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccc(F)cc1)Cc1ccc(C)cc1C
InChIInChI=1S/C23H30FNO3/c1-4-5-23(27)28-16-22(26)15-25(13-19-7-10-21(24)11-8-19)14-20-9-6-17(2)12-18(20)3/h6-12,22,26H,4-5,13-16H2,1-3H3
InChIKeyZABMFINZWNWVCH-UHFFFAOYSA-N
XLogP4.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [3-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate (CID 46007260) is [3-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OCC(O)CN(Cc1ccc(F)cc1)Cc1ccc(C)cc1C.
What is the InChIKey of [3-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The InChIKey is ZABMFINZWNWVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO3/c1-4-5-23(27)28-16-22(26)15-25(13-19-7-10-21(24)11-8-19)14-20-9-6-17(2)12-18(20)3/h6-12,22,26H,4-5,13-16H2,1-3H3.
What are the key properties of [3-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
[3-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate has a molecular weight of 387.50 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 46007260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).