1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

C22H37IN4O2 — CID 111990912

IUPAC1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NC1CCN(C2CCCC2)CC1.I
InChIInChI=1S/C22H36N4O2.HI/c1-3-23-22(24-16-21(27)17-8-10-20(28-2)11-9-17)25-18-12-14-26(15-13-18)19-6-4-5-7-19;/h8-11,18-19,21,27H,3-7,12-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyDGILIXDMTKDBHA-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.31
Rot. Bonds7

About 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111990912) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111990912
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC Name1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NC1CCN(C2CCCC2)CC1.I
InChIInChI=1S/C22H36N4O2.HI/c1-3-23-22(24-16-21(27)17-8-10-20(28-2)11-9-17)25-18-12-14-26(15-13-18)19-6-4-5-7-19;/h8-11,18-19,21,27H,3-7,12-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyDGILIXDMTKDBHA-UHFFFAOYSA-N
XLogP3.31
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(1-cyclopentylpiperidin-4-yl)-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111990898
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111990566
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111990570
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
CID 111990579
1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111991122
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993700
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111990103
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111992195
2-[4-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111991151
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111990604
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111141816
1-cyclopropyl-3-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110988831

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111990912) is 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC)cc1)NC1CCN(C2CCCC2)CC1.I.
What is the InChIKey of 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is DGILIXDMTKDBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-3-23-22(24-16-21(27)17-8-10-20(28-2)11-9-17)25-18-12-14-26(15-13-18)19-6-4-5-7-19;/h8-11,18-19,21,27H,3-7,12-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111990912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).