1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide

C20H35IN4O — CID 111342752

IUPAC1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccccc1)NCCCN1CCC(O)CC1.I
InChIInChI=1S/C20H34N4O.HI/c1-3-21-20(23-16-17(2)18-8-5-4-6-9-18)22-12-7-13-24-14-10-19(25)11-15-24;/h4-6,8-9,17,19,25H,3,7,10-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyAAUBXRJLQGVGBQ-UHFFFAOYSA-N
MW474.43 g/mol
LogP2.81
Rot. Bonds8

About 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide

1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111342752) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide
PubChem CID111342752
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccccc1)NCCCN1CCC(O)CC1.I
InChIInChI=1S/C20H34N4O.HI/c1-3-21-20(23-16-17(2)18-8-5-4-6-9-18)22-12-7-13-24-14-10-19(25)11-15-24;/h4-6,8-9,17,19,25H,3,7,10-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyAAUBXRJLQGVGBQ-UHFFFAOYSA-N
XLogP2.81
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 110952588
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine
CID 111199010
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110948166
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 109411090
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111346933
1-(cyclopropylmethyl)-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342800
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111311983
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374737
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013752
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342448
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204685
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111291621

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide (CID 111342752) is 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccccc1)NCCCN1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is AAUBXRJLQGVGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-3-21-20(23-16-17(2)18-8-5-4-6-9-18)22-12-7-13-24-14-10-19(25)11-15-24;/h4-6,8-9,17,19,25H,3,7,10-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide?
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111342752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).