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

C20H35IN4O2 — CID 111276864

IUPAC1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCC(O)CC1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C20H34N4O2.HI/c1-3-21-20(22-11-4-13-24-14-9-18(25)10-15-24)23-12-16-26-19-7-5-17(2)6-8-19;/h5-8,18,25H,3-4,9-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyRQFSGHRECMOSHI-UHFFFAOYSA-N
MW490.43 g/mol
LogP2.39
Rot. Bonds9

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

1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111276864) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111276864
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC Name1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCC(O)CC1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C20H34N4O2.HI/c1-3-21-20(22-11-4-13-24-14-9-18(25)10-15-24)23-12-16-26-19-7-5-17(2)6-8-19;/h5-8,18,25H,3-4,9-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyRQFSGHRECMOSHI-UHFFFAOYSA-N
XLogP2.39
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111277338
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(2-morpholin-4-ylethyl)guanidine
CID 111187685
2-(2-cyclopropylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111604669
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111839637
2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111764850
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972329
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111277854
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methylphenoxy)propyl]guanidine
CID 110940236
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276558
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276717
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-(2-phenoxyethyl)guanidine
CID 110972471
N-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928149

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111276864) is 1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCC(O)CC1)NCCOc1ccc(C)cc1.I.
What is the InChIKey of 1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is RQFSGHRECMOSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-3-21-20(22-11-4-13-24-14-9-18(25)10-15-24)23-12-16-26-19-7-5-17(2)6-8-19;/h5-8,18,25H,3-4,9-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111276864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).