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

C22H33N5O2 — CID 111657220

IUPAC2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC1CCCC1)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C22H33N5O2/c1-4-23-21(25-16-22(2,28)18-14-26-27(3)15-18)24-13-17-9-5-8-12-20(17)29-19-10-6-7-11-19/h5,8-9,12,14-15,19,28H,4,6-7,10-11,13,16H2,1-3H3,(H2,23,24,25)
InChIKeyOUEHEZCYHCKZKZ-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.70
Rot. Bonds8

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

2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111657220) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111657220
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC1CCCC1)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C22H33N5O2/c1-4-23-21(25-16-22(2,28)18-14-26-27(3)15-18)24-13-17-9-5-8-12-20(17)29-19-10-6-7-11-19/h5,8-9,12,14-15,19,28H,4,6-7,10-11,13,16H2,1-3H3,(H2,23,24,25)
InChIKeyOUEHEZCYHCKZKZ-UHFFFAOYSA-N
XLogP2.70
TPSA83.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656128
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111656695
1-[(2-cyclopentyloxyphenyl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 111457624
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672867
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420546
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420545
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111656218
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111655810
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111656084
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine
CID 111625952
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111656032
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111988713

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111657220) is 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is CCN/C(=N\Cc1ccccc1OC1CCCC1)NCC(C)(O)c1cnn(C)c1.
What is the InChIKey of 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is OUEHEZCYHCKZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-4-23-21(25-16-22(2,28)18-14-26-27(3)15-18)24-13-17-9-5-8-12-20(17)29-19-10-6-7-11-19/h5,8-9,12,14-15,19,28H,4,6-7,10-11,13,16H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 399.54 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111657220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).