1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

C22H32ClN5O — CID 111657208

IUPAC1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C22H32ClN5O/c1-4-24-20(25-15-21(2,29)18-13-27-28(3)14-18)26-16-22(11-5-6-12-22)17-7-9-19(23)10-8-17/h7-10,13-14,29H,4-6,11-12,15-16H2,1-3H3,(H2,24,25,26)
InChIKeyLIVHPTRIYGLSLQ-UHFFFAOYSA-N
MW417.99 g/mol
LogP3.35
Rot. Bonds7

About 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111657208) has the molecular formula C22H32ClN5O and a molecular weight of 417.99 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111657208
Molecular FormulaC22H32ClN5O
Molecular Weight417.99 g/mol
Exact Mass417.23
IUPAC Name1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C22H32ClN5O/c1-4-24-20(25-15-21(2,29)18-13-27-28(3)14-18)26-16-22(11-5-6-12-22)17-7-9-19(23)10-8-17/h7-10,13-14,29H,4-6,11-12,15-16H2,1-3H3,(H2,24,25,26)
InChIKeyLIVHPTRIYGLSLQ-UHFFFAOYSA-N
XLogP3.35
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.99
LogP ≤ 53.35
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'}

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Related Compounds

1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111656197
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
CID 111656100
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111656715
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2,2,3,3-tetramethylcyclopropyl)guanidine
CID 119163309
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658428
1-(3-anilinopropyl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656950
1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656998
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707897
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657045
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657097
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111656533
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111655784

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111657208) is 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC1(c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is LIVHPTRIYGLSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN5O/c1-4-24-20(25-15-21(2,29)18-13-27-28(3)14-18)26-16-22(11-5-6-12-22)17-7-9-19(23)10-8-17/h7-10,13-14,29H,4-6,11-12,15-16H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 417.99 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111657208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).