[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium

C20H30FN2O2+ — CID 7419592

IUPAC[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium
SMILESCCC[C@@H](O)C[NH+](CCOC)Cc1cccn1Cc1ccccc1F
InChIInChI=1S/C20H29FN2O2/c1-3-7-19(24)16-22(12-13-25-2)15-18-9-6-11-23(18)14-17-8-4-5-10-20(17)21/h4-6,8-11,19,24H,3,7,12-16H2,1-2H3/p+1/t19-/m1/s1
InChIKeyDPPZHLODTKYEAU-LJQANCHMSA-O
MW349.47 g/mol
LogP1.87
Rot. Bonds11

About [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium

[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium (PubChem CID 7419592) has the molecular formula C20H30FN2O2+ and a molecular weight of 349.47 g/mol. Its IUPAC name is [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium.

Molecular Properties

Compound Name[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium
PubChem CID7419592
Molecular FormulaC20H30FN2O2+
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium
SMILESCCC[C@@H](O)C[NH+](CCOC)Cc1cccn1Cc1ccccc1F
InChIInChI=1S/C20H29FN2O2/c1-3-7-19(24)16-22(12-13-25-2)15-18-9-6-11-23(18)14-17-8-4-5-10-20(17)21/h4-6,8-11,19,24H,3,7,12-16H2,1-2H3/p+1/t19-/m1/s1
InChIKeyDPPZHLODTKYEAU-LJQANCHMSA-O
XLogP1.87
TPSA38.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium
CID 7205821
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium
CID 7400455
[(2R)-2-hydroxy-3-phenylpropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7218498
cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium
CID 7202066
[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7437795
[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium
CID 7419748
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium
CID 7231466
[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium
CID 7399893
cyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7338138
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(3-methoxyphenyl)methyl]-(3-methoxypropyl)azanium
CID 7415019
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium
CID 7202074
[(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7415803

Frequently Asked Questions

What is the IUPAC name of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium?
The IUPAC name of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium (CID 7419592) is [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium.
What is the SMILES notation for [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium?
The canonical SMILES for [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium is CCC[C@@H](O)C[NH+](CCOC)Cc1cccn1Cc1ccccc1F.
What is the InChIKey of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium?
The InChIKey is DPPZHLODTKYEAU-LJQANCHMSA-O. The full InChI is InChI=1S/C20H29FN2O2/c1-3-7-19(24)16-22(12-13-25-2)15-18-9-6-11-23(18)14-17-8-4-5-10-20(17)21/h4-6,8-11,19,24H,3,7,12-16H2,1-2H3/p+1/t19-/m1/s1.
What are the key properties of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium?
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium has a molecular weight of 349.47 g/mol, XLogP of 1.87, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium is sourced from PubChem (CID 7419592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).