1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine

C22H36N4O2 — CID 111548891

IUPAC1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
SMILESCCN/C(=N\CCOCC1CCCO1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H36N4O2/c1-2-23-22(24-12-16-27-18-21-9-6-15-28-21)25-20-10-13-26(14-11-20)17-19-7-4-3-5-8-19/h3-5,7-8,20-21H,2,6,9-18H2,1H3,(H2,23,24,25)
InChIKeyGBVWNRZLUKYZJW-UHFFFAOYSA-N
MW388.56 g/mol
LogP2.40
Rot. Bonds9

About 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine (PubChem CID 111548891) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
PubChem CID111548891
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
SMILESCCN/C(=N\CCOCC1CCCO1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H36N4O2/c1-2-23-22(24-12-16-27-18-21-9-6-15-28-21)25-20-10-13-26(14-11-20)17-19-7-4-3-5-8-19/h3-5,7-8,20-21H,2,6,9-18H2,1H3,(H2,23,24,25)
InChIKeyGBVWNRZLUKYZJW-UHFFFAOYSA-N
XLogP2.40
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111779625
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine
CID 110987168
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111407613
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111966887
N-(1-benzylpiperidin-4-yl)-2-[[(2R)-oxolan-2-yl]methoxy]acetamide
CID 164638299
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111409332
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine
CID 110986644
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110987167
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 110986581
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316586
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407667
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine (CID 111548891) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine is CCN/C(=N\CCOCC1CCCO1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
The InChIKey is GBVWNRZLUKYZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-2-23-22(24-12-16-27-18-21-9-6-15-28-21)25-20-10-13-26(14-11-20)17-19-7-4-3-5-8-19/h3-5,7-8,20-21H,2,6,9-18H2,1H3,(H2,23,24,25).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine has a molecular weight of 388.56 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine is sourced from PubChem (CID 111548891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).