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

C21H32N6O2 — CID 111656128

IUPAC2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1OC1CCCC1)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C21H32N6O2/c1-4-22-20(25-15-21(2,28)17-13-26-27(3)14-17)24-12-16-8-7-11-23-19(16)29-18-9-5-6-10-18/h7-8,11,13-14,18,28H,4-6,9-10,12,15H2,1-3H3,(H2,22,24,25)
InChIKeyHEIRBLVRZFFTAP-UHFFFAOYSA-N
MW400.53 g/mol
LogP2.10
Rot. Bonds8

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

2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111656128) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111656128
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1OC1CCCC1)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C21H32N6O2/c1-4-22-20(25-15-21(2,28)17-13-26-27(3)14-17)24-12-16-8-7-11-23-19(16)29-18-9-5-6-10-18/h7-8,11,13-14,18,28H,4-6,9-10,12,15H2,1-3H3,(H2,22,24,25)
InChIKeyHEIRBLVRZFFTAP-UHFFFAOYSA-N
XLogP2.10
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111657220
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111656084
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111656695
2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111227974
1-butyl-2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 111150253
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111655810
N-[2-[[N'-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111926936
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-[(4-methylphenyl)methyl]guanidine
CID 111656032
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111656091
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109417991
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 109417046

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111656128) is 2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is CCN/C(=N\Cc1cccnc1OC1CCCC1)NCC(C)(O)c1cnn(C)c1.
What is the InChIKey of 2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is HEIRBLVRZFFTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-4-22-20(25-15-21(2,28)17-13-26-27(3)14-17)24-12-16-8-7-11-23-19(16)29-18-9-5-6-10-18/h7-8,11,13-14,18,28H,4-6,9-10,12,15H2,1-3H3,(H2,22,24,25).
What are the key properties of 2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 400.53 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111656128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).