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

C22H37IN4O — CID 111990566

IUPAC1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)NC1CCN(C2CCCC2)CC1.I
InChIInChI=1S/C22H36N4O.HI/c1-3-23-22(24-16-21(27)18-10-8-17(2)9-11-18)25-19-12-14-26(15-13-19)20-6-4-5-7-20;/h8-11,19-21,27H,3-7,12-16H2,1-2H3,(H2,23,24,25);1H
InChIKeySEERZDYTZMYZEP-UHFFFAOYSA-N
MW500.47 g/mol
LogP3.61
Rot. Bonds6

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

1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111990566) has the molecular formula C22H37IN4O and a molecular weight of 500.47 g/mol. Its IUPAC name is 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111990566
Molecular FormulaC22H37IN4O
Molecular Weight500.47 g/mol
Exact Mass500.20
IUPAC Name1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)NC1CCN(C2CCCC2)CC1.I
InChIInChI=1S/C22H36N4O.HI/c1-3-23-22(24-16-21(27)18-10-8-17(2)9-11-18)25-19-12-14-26(15-13-19)20-6-4-5-7-20;/h8-11,19-21,27H,3-7,12-16H2,1-2H3,(H2,23,24,25);1H
InChIKeySEERZDYTZMYZEP-UHFFFAOYSA-N
XLogP3.61
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 53.61
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

2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
CID 111990579
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111990912
1-cyclopropyl-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 110988948
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-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111990570
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111990604
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993524
1-(1-cyclopropylpiperidin-4-yl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111989894
2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-(1-cyclopropylpiperidin-4-yl)-3-ethylguanidine;hydroiodide
CID 111990772
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111918747
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111993818
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111993943

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide (CID 111990566) is 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(C)cc1)NC1CCN(C2CCCC2)CC1.I.
What is the InChIKey of 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is SEERZDYTZMYZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O.HI/c1-3-23-22(24-16-21(27)18-10-8-17(2)9-11-18)25-19-12-14-26(15-13-19)20-6-4-5-7-20;/h8-11,19-21,27H,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-methylphenyl)ethyl]guanidine;hydroiodide?
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 500.47 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111990566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).