[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium

C22H32FN2O3+ — CID 7400455

IUPAC[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium
SMILESC=CCOC[C@@H](O)C[NH+](CCCOC)Cc1cccn1Cc1ccccc1F
InChIInChI=1S/C22H31FN2O3/c1-3-13-28-18-21(26)17-24(11-7-14-27-2)16-20-9-6-12-25(20)15-19-8-4-5-10-22(19)23/h3-6,8-10,12,21,26H,1,7,11,13-18H2,2H3/p+1/t21-/m0/s1
InChIKeyYLLZFSDEVHTWPR-NRFANRHFSA-O
MW391.51 g/mol
LogP1.66
Rot. Bonds14

About [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium

[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium (PubChem CID 7400455) has the molecular formula C22H32FN2O3+ and a molecular weight of 391.51 g/mol. Its IUPAC name is [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium.

Molecular Properties

Compound Name[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium
PubChem CID7400455
Molecular FormulaC22H32FN2O3+
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium
SMILESC=CCOC[C@@H](O)C[NH+](CCCOC)Cc1cccn1Cc1ccccc1F
InChIInChI=1S/C22H31FN2O3/c1-3-13-28-18-21(26)17-24(11-7-14-27-2)16-20-9-6-12-25(20)15-19-8-4-5-10-22(19)23/h3-6,8-10,12,21,26H,1,7,11,13-18H2,2H3/p+1/t21-/m0/s1
InChIKeyYLLZFSDEVHTWPR-NRFANRHFSA-O
XLogP1.66
TPSA48.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(3-methoxypropyl)azanium
CID 7297185
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium
CID 7419592
[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium
CID 7216369
3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium
CID 7365246
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium
CID 7205821
[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
1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-methoxypropan-2-ol
CID 42794797
[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium
CID 7399893
[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7437795
[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium
CID 7237069
1-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-enoxypropan-2-ol
CID 24713876

Frequently Asked Questions

What is the IUPAC name of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium?
The IUPAC name of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium (CID 7400455) is [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium.
What is the SMILES notation for [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium?
The canonical SMILES for [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium is C=CCOC[C@@H](O)C[NH+](CCCOC)Cc1cccn1Cc1ccccc1F.
What is the InChIKey of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium?
The InChIKey is YLLZFSDEVHTWPR-NRFANRHFSA-O. The full InChI is InChI=1S/C22H31FN2O3/c1-3-13-28-18-21(26)17-24(11-7-14-27-2)16-20-9-6-12-25(20)15-19-8-4-5-10-22(19)23/h3-6,8-10,12,21,26H,1,7,11,13-18H2,2H3/p+1/t21-/m0/s1.
What are the key properties of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium?
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium has a molecular weight of 391.51 g/mol, XLogP of 1.66, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium is sourced from PubChem (CID 7400455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).