[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium

C20H30FN2O2+ — CID 7399893

IUPAC[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium
SMILESCC[C@@H](O)C[NH+](CCCOC)Cc1cccn1Cc1cccc(F)c1
InChIInChI=1S/C20H29FN2O2/c1-3-20(24)16-22(10-6-12-25-2)15-19-9-5-11-23(19)14-17-7-4-8-18(21)13-17/h4-5,7-9,11,13,20,24H,3,6,10,12,14-16H2,1-2H3/p+1/t20-/m1/s1
InChIKeyDYMRIIBFKJPUMN-HXUWFJFHSA-O
MW349.47 g/mol
LogP1.87
Rot. Bonds11

About [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium

[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium (PubChem CID 7399893) has the molecular formula C20H30FN2O2+ and a molecular weight of 349.47 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium
PubChem CID7399893
Molecular FormulaC20H30FN2O2+
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium
SMILESCC[C@@H](O)C[NH+](CCCOC)Cc1cccn1Cc1cccc(F)c1
InChIInChI=1S/C20H29FN2O2/c1-3-20(24)16-22(10-6-12-25-2)15-19-9-5-11-23(19)14-17-7-4-8-18(21)13-17/h4-5,7-9,11,13,20,24H,3,6,10,12,14-16H2,1-2H3/p+1/t20-/m1/s1
InChIKeyDYMRIIBFKJPUMN-HXUWFJFHSA-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

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium
CID 7216369
[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(3-methoxypropyl)azanium
CID 7297185
[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium
CID 7419748
3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7207635
[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(3-methoxypropyl)azanium
CID 7398232
[(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7415803
benzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium
CID 7327700
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium
CID 7419592
(2R)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 7399345
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium
CID 7400455
ethyl-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7112673
(2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 7237475

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium?
The IUPAC name of [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium (CID 7399893) is [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium?
The canonical SMILES for [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium is CC[C@@H](O)C[NH+](CCCOC)Cc1cccn1Cc1cccc(F)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium?
The InChIKey is DYMRIIBFKJPUMN-HXUWFJFHSA-O. The full InChI is InChI=1S/C20H29FN2O2/c1-3-20(24)16-22(10-6-12-25-2)15-19-9-5-11-23(19)14-17-7-4-8-18(21)13-17/h4-5,7-9,11,13,20,24H,3,6,10,12,14-16H2,1-2H3/p+1/t20-/m1/s1.
What are the key properties of [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium?
[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)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-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium is sourced from PubChem (CID 7399893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).