1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine

C21H36N4O — CID 109417834

IUPAC1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NC[C@H]1CCCN1CC(C)C
InChIInChI=1S/C21H36N4O/c1-5-22-20(23-14-19-12-9-13-25(19)15-17(2)3)24-16-21(4,26)18-10-7-6-8-11-18/h6-8,10-11,17,19,26H,5,9,12-16H2,1-4H3,(H2,22,23,24)/t19-,21?/m1/s1
InChIKeyWCRIXAJRHFNQFO-YMBRHYMPSA-N
MW360.55 g/mol
LogP2.57
Rot. Bonds8

About 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine (PubChem CID 109417834) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine
PubChem CID109417834
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NC[C@H]1CCCN1CC(C)C
InChIInChI=1S/C21H36N4O/c1-5-22-20(23-14-19-12-9-13-25(19)15-17(2)3)24-16-21(4,26)18-10-7-6-8-11-18/h6-8,10-11,17,19,26H,5,9,12-16H2,1-4H3,(H2,22,23,24)/t19-,21?/m1/s1
InChIKeyWCRIXAJRHFNQFO-YMBRHYMPSA-N
XLogP2.57
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 109417833
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 109418514
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 109418513
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 109409785
1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655657
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111655784
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111583144
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111654390
1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657274
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109417736

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine (CID 109417834) is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine is CCN/C(=N\CC(C)(O)c1ccccc1)NC[C@H]1CCCN1CC(C)C.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine?
The InChIKey is WCRIXAJRHFNQFO-YMBRHYMPSA-N. The full InChI is InChI=1S/C21H36N4O/c1-5-22-20(23-14-19-12-9-13-25(19)15-17(2)3)24-16-21(4,26)18-10-7-6-8-11-18/h6-8,10-11,17,19,26H,5,9,12-16H2,1-4H3,(H2,22,23,24)/t19-,21?/m1/s1.
What are the key properties of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine?
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine has a molecular weight of 360.55 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine is sourced from PubChem (CID 109417834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).