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

C18H31IN4O — CID 109418513

IUPAC1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCC1CCCN1C.I
InChIInChI=1S/C18H30N4O.HI/c1-4-19-17(20-13-16-11-8-12-22(16)3)21-14-18(2,23)15-9-6-5-7-10-15;/h5-7,9-10,16,23H,4,8,11-14H2,1-3H3,(H2,19,20,21);1H
InChIKeySIWRTXWBRWUQSY-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.16
Rot. Bonds6

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

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 109418513) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID109418513
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCC1CCCN1C.I
InChIInChI=1S/C18H30N4O.HI/c1-4-19-17(20-13-16-11-8-12-22(16)3)21-14-18(2,23)15-9-6-5-7-10-15;/h5-7,9-10,16,23H,4,8,11-14H2,1-3H3,(H2,19,20,21);1H
InChIKeySIWRTXWBRWUQSY-UHFFFAOYSA-N
XLogP2.16
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.16
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-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 109418514
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 109417833
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111672692
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine
CID 109417834
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111664483
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111360923
1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655657
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109417736
2-(cyclopropylmethyl)-1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111870622
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111654390
1-[(1-cyclopropylcyclobutyl)methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418258

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 109418513) is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NCC1CCCN1C.I.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is SIWRTXWBRWUQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-4-19-17(20-13-16-11-8-12-22(16)3)21-14-18(2,23)15-9-6-5-7-10-15;/h5-7,9-10,16,23H,4,8,11-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.16, 6 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-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109418513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).