2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine

C25H42N4O2 — CID 111977836

IUPAC2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(=O)N1CCC(Cc2ccccc2)CC1)NCC(CC)(CC)CCO
InChIInChI=1S/C25H42N4O2/c1-4-25(5-2,14-17-30)20-28-24(26-6-3)27-19-23(31)29-15-12-22(13-16-29)18-21-10-8-7-9-11-21/h7-11,22,30H,4-6,12-20H2,1-3H3,(H2,26,27,28)
InChIKeyAGCXHQVDXCINTK-UHFFFAOYSA-N
MW430.64 g/mol
LogP3.21
Rot. Bonds11

About 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine (PubChem CID 111977836) has the molecular formula C25H42N4O2 and a molecular weight of 430.64 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
PubChem CID111977836
Molecular FormulaC25H42N4O2
Molecular Weight430.64 g/mol
Exact Mass430.33
IUPAC Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(=O)N1CCC(Cc2ccccc2)CC1)NCC(CC)(CC)CCO
InChIInChI=1S/C25H42N4O2/c1-4-25(5-2,14-17-30)20-28-24(26-6-3)27-19-23(31)29-15-12-22(13-16-29)18-21-10-8-7-9-11-21/h7-11,22,30H,4-6,12-20H2,1-3H3,(H2,26,27,28)
InChIKeyAGCXHQVDXCINTK-UHFFFAOYSA-N
XLogP3.21
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 111749714
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 111977848
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111977729
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111749811
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111749770
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111978191
(3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111977854
methyl 1-[N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111977381
1-(2,2-dimethyl-3-phenylpropyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111619110
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-propylguanidine;hydroiodide
CID 111600377
4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111152663
N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-methylpiperidine-1-carboximidamide
CID 111549361

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine (CID 111977836) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine.
What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine is CCN/C(=N\CC(=O)N1CCC(Cc2ccccc2)CC1)NCC(CC)(CC)CCO.
What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
The InChIKey is AGCXHQVDXCINTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O2/c1-4-25(5-2,14-17-30)20-28-24(26-6-3)27-19-23(31)29-15-12-22(13-16-29)18-21-10-8-7-9-11-21/h7-11,22,30H,4-6,12-20H2,1-3H3,(H2,26,27,28).
What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine has a molecular weight of 430.64 g/mol, XLogP of 3.21, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine is sourced from PubChem (CID 111977836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).