[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium

C25H33N2O3+ — CID 7437795

IUPAC[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
SMILESCOCC[NH+](Cc1cccn1Cc1ccccc1C)C[C@H](O)COc1ccccc1
InChIInChI=1S/C25H32N2O3/c1-21-9-6-7-10-22(21)17-27-14-8-11-23(27)18-26(15-16-29-2)19-24(28)20-30-25-12-4-3-5-13-25/h3-14,24,28H,15-20H2,1-2H3/p+1/t24-/m0/s1
InChIKeyVKQDWKGOOFOYKR-DEOSSOPVSA-O
MW409.55 g/mol
LogP2.32
Rot. Bonds12

About [(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium

[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium (PubChem CID 7437795) has the molecular formula C25H33N2O3+ and a molecular weight of 409.55 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
PubChem CID7437795
Molecular FormulaC25H33N2O3+
Molecular Weight409.55 g/mol
Exact Mass409.25
IUPAC Name[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
SMILESCOCC[NH+](Cc1cccn1Cc1ccccc1C)C[C@H](O)COc1ccccc1
InChIInChI=1S/C25H32N2O3/c1-21-9-6-7-10-22(21)17-27-14-8-11-23(27)18-26(15-16-29-2)19-24(28)20-30-25-12-4-3-5-13-25/h3-14,24,28H,15-20H2,1-2H3/p+1/t24-/m0/s1
InChIKeyVKQDWKGOOFOYKR-DEOSSOPVSA-O
XLogP2.32
TPSA48.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium with MolForge

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Related Compounds

[(2R)-2-hydroxy-3-phenylpropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7218498
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium
CID 7419592
[(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7364052
[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7288764
(3-cyanophenyl)methyl-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7415014
(1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium
CID 7399379
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium
CID 7400455
1-[cyclopropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 42794852
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium
CID 7205821
[(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7415803
(3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7364676
1-[cyclohexyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol
CID 42794844

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The IUPAC name of [(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium (CID 7437795) is [(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium.
What is the SMILES notation for [(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The canonical SMILES for [(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium is COCC[NH+](Cc1cccn1Cc1ccccc1C)C[C@H](O)COc1ccccc1.
What is the InChIKey of [(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The InChIKey is VKQDWKGOOFOYKR-DEOSSOPVSA-O. The full InChI is InChI=1S/C25H32N2O3/c1-21-9-6-7-10-22(21)17-27-14-8-11-23(27)18-26(15-16-29-2)19-24(28)20-30-25-12-4-3-5-13-25/h3-14,24,28H,15-20H2,1-2H3/p+1/t24-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium has a molecular weight of 409.55 g/mol, XLogP of 2.32, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium is sourced from PubChem (CID 7437795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).