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

C23H38N4O2 — CID 111966887

IUPAC1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCCOC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H38N4O2/c1-2-24-23(26-18-22-10-6-16-29-22)25-13-7-17-28-21-11-14-27(15-12-21)19-20-8-4-3-5-9-20/h3-5,8-9,21-22H,2,6-7,10-19H2,1H3,(H2,24,25,26)
InChIKeyWRHOJKVDWWEVEV-UHFFFAOYSA-N
MW402.58 g/mol
LogP2.79
Rot. Bonds10

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

1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 111966887) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
PubChem CID111966887
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCCOC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H38N4O2/c1-2-24-23(26-18-22-10-6-16-29-22)25-13-7-17-28-21-11-14-27(15-12-21)19-20-8-4-3-5-9-20/h3-5,8-9,21-22H,2,6-7,10-19H2,1H3,(H2,24,25,26)
InChIKeyWRHOJKVDWWEVEV-UHFFFAOYSA-N
XLogP2.79
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.79
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-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111137437
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,3-diethylguanidine
CID 111752012
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine
CID 111137405
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111967300
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111997536
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111408188
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111136713
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999114
N-[2-[[N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111997877
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111548891
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407667
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111967612

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine (CID 111966887) is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC1CCCO1)NCCCOC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is WRHOJKVDWWEVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-2-24-23(26-18-22-10-6-16-29-22)25-13-7-17-28-21-11-14-27(15-12-21)19-20-8-4-3-5-9-20/h3-5,8-9,21-22H,2,6-7,10-19H2,1H3,(H2,24,25,26).
What are the key properties of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 402.58 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111966887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).