2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,1-diethylguanidine

C20H34N4O — CID 111751982

IUPAC2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/CCCOC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H34N4O/c1-3-24(4-2)20(21)22-13-8-16-25-19-11-14-23(15-12-19)17-18-9-6-5-7-10-18/h5-7,9-10,19H,3-4,8,11-17H2,1-2H3,(H2,21,22)
InChIKeyJHHHHLSKUZNUED-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.71
Rot. Bonds9

About 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,1-diethylguanidine

2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,1-diethylguanidine (PubChem CID 111751982) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,1-diethylguanidine.

Molecular Properties

Compound Name2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,1-diethylguanidine
PubChem CID111751982
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/CCCOC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H34N4O/c1-3-24(4-2)20(21)22-13-8-16-25-19-11-14-23(15-12-19)17-18-9-6-5-7-10-18/h5-7,9-10,19H,3-4,8,11-17H2,1-2H3,(H2,21,22)
InChIKeyJHHHHLSKUZNUED-UHFFFAOYSA-N
XLogP2.71
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[3-(1-benzylpiperidin-4-yl)oxypropyl]guanidine
CID 111751948
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-cyclopropyl-1-methylguanidine
CID 110031013
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,3-diethylguanidine
CID 111752012
N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]thiomorpholine-4-carboximidamide
CID 111751994
N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-methylpiperidine-1-carboximidamide
CID 111752022
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-propylguanidine
CID 111751952
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111751974
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
3-(1-benzylpiperidin-4-yl)oxypropanamide
CID 2779233
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111967612
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421109

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,1-diethylguanidine?
The IUPAC name of 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,1-diethylguanidine (CID 111751982) is 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,1-diethylguanidine.
What is the SMILES notation for 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,1-diethylguanidine?
The canonical SMILES for 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,1-diethylguanidine is CCN(CC)/C(N)=N/CCCOC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,1-diethylguanidine?
The InChIKey is JHHHHLSKUZNUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-3-24(4-2)20(21)22-13-8-16-25-19-11-14-23(15-12-19)17-18-9-6-5-7-10-18/h5-7,9-10,19H,3-4,8,11-17H2,1-2H3,(H2,21,22).
What are the key properties of 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,1-diethylguanidine?
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,1-diethylguanidine has a molecular weight of 346.52 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,1-diethylguanidine is sourced from PubChem (CID 111751982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).