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

C21H37IN4O — CID 109409785

IUPAC1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CO)c1ccccc1)NC[C@H]1CCCN1CC(C)C.I
InChIInChI=1S/C21H36N4O.HI/c1-4-22-21(23-13-19(16-26)18-9-6-5-7-10-18)24-14-20-11-8-12-25(20)15-17(2)3;/h5-7,9-10,17,19-20,26H,4,8,11-16H2,1-3H3,(H2,22,23,24);1H/t19?,20-;/m1./s1
InChIKeyJINCWHFJMZWDFY-TVEITMRYSA-N
MW488.46 g/mol
LogP3.06
Rot. Bonds9

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

1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 109409785) has the molecular formula C21H37IN4O and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
PubChem CID109409785
Molecular FormulaC21H37IN4O
Molecular Weight488.46 g/mol
Exact Mass488.20
IUPAC Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CO)c1ccccc1)NC[C@H]1CCCN1CC(C)C.I
InChIInChI=1S/C21H36N4O.HI/c1-4-22-21(23-13-19(16-26)18-9-6-5-7-10-18)24-14-20-11-8-12-25(20)15-17(2)3;/h5-7,9-10,17,19-20,26H,4,8,11-16H2,1-3H3,(H2,22,23,24);1H/t19?,20-;/m1./s1
InChIKeyJINCWHFJMZWDFY-TVEITMRYSA-N
XLogP3.06
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.06
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine
CID 109408601
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-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine
CID 109417834
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788322
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109411046
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(oxolan-2-ylmethyl)guanidine
CID 109410345
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111985456
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 109410736
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111583144
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-methylbutyl)guanidine
CID 109409009
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109409941

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide (CID 109409785) is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC(CO)c1ccccc1)NC[C@H]1CCCN1CC(C)C.I.
What is the InChIKey of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is JINCWHFJMZWDFY-TVEITMRYSA-N. The full InChI is InChI=1S/C21H36N4O.HI/c1-4-22-21(23-13-19(16-26)18-9-6-5-7-10-18)24-14-20-11-8-12-25(20)15-17(2)3;/h5-7,9-10,17,19-20,26H,4,8,11-16H2,1-3H3,(H2,22,23,24);1H/t19?,20-;/m1./s1.
What are the key properties of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide?
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109409785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).