2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine

C21H33ClN4O — CID 111990579

IUPAC2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NC1CCN(C2CCCC2)CC1
InChIInChI=1S/C21H33ClN4O/c1-2-23-21(24-15-20(27)16-7-9-17(22)10-8-16)25-18-11-13-26(14-12-18)19-5-3-4-6-19/h7-10,18-20,27H,2-6,11-15H2,1H3,(H2,23,24,25)
InChIKeyUQHCIHCCPDQPSJ-UHFFFAOYSA-N
MW392.98 g/mol
LogP3.34
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine

2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine (PubChem CID 111990579) has the molecular formula C21H33ClN4O and a molecular weight of 392.98 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
PubChem CID111990579
Molecular FormulaC21H33ClN4O
Molecular Weight392.98 g/mol
Exact Mass392.23
IUPAC Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NC1CCN(C2CCCC2)CC1
InChIInChI=1S/C21H33ClN4O/c1-2-23-21(24-15-20(27)16-7-9-17(22)10-8-16)25-18-11-13-26(14-12-18)19-5-3-4-6-19/h7-10,18-20,27H,2-6,11-15H2,1H3,(H2,23,24,25)
InChIKeyUQHCIHCCPDQPSJ-UHFFFAOYSA-N
XLogP3.34
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.98
LogP ≤ 53.34
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'}

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Related Compounds

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-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111990912
2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-(1-cyclopropylpiperidin-4-yl)-3-ethylguanidine;hydroiodide
CID 111990772
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111992870
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-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111990604
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-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111989979
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111990103
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993532
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111993943
1-(1-cyclopropylpiperidin-4-yl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111989894

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine (CID 111990579) is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine is CCN/C(=N\CC(O)c1ccc(Cl)cc1)NC1CCN(C2CCCC2)CC1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine?
The InChIKey is UQHCIHCCPDQPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O/c1-2-23-21(24-15-20(27)16-7-9-17(22)10-8-16)25-18-11-13-26(14-12-18)19-5-3-4-6-19/h7-10,18-20,27H,2-6,11-15H2,1H3,(H2,23,24,25).
What are the key properties of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine?
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine has a molecular weight of 392.98 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine is sourced from PubChem (CID 111990579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).