1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine

C27H40N4O — CID 110987168

IUPAC1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine
SMILESCCN/C(=N\CCCCOCCc1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H40N4O/c1-2-28-27(29-18-9-10-21-32-22-17-24-11-5-3-6-12-24)30-26-15-19-31(20-16-26)23-25-13-7-4-8-14-25/h3-8,11-14,26H,2,9-10,15-23H2,1H3,(H2,28,29,30)
InChIKeyBKNHWSPCKWBYMO-UHFFFAOYSA-N
MW436.64 g/mol
LogP4.25
Rot. Bonds12

About 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine (PubChem CID 110987168) has the molecular formula C27H40N4O and a molecular weight of 436.64 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine
PubChem CID110987168
Molecular FormulaC27H40N4O
Molecular Weight436.64 g/mol
Exact Mass436.32
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine
SMILESCCN/C(=N\CCCCOCCc1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H40N4O/c1-2-28-27(29-18-9-10-21-32-22-17-24-11-5-3-6-12-24)30-26-15-19-31(20-16-26)23-25-13-7-4-8-14-25/h3-8,11-14,26H,2,9-10,15-23H2,1H3,(H2,28,29,30)
InChIKeyBKNHWSPCKWBYMO-UHFFFAOYSA-N
XLogP4.25
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 54.25
H-Bond Donors ≤ 52
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'}

Analyze 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110987167
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine
CID 110986644
1-cyclopropyl-3-ethyl-2-[3-(2-phenylethoxy)propyl]guanidine
CID 110989421
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 110986581
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019001
1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915177
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111190623
1-ethyl-3-(2-methylcyclopropyl)-2-[4-(2-phenylethoxy)butyl]guanidine
CID 111961129
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 110987479
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 110985756
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110987226
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-[4-(2-phenylethoxy)butyl]guanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine (CID 110987168) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine is CCN/C(=N\CCCCOCCc1ccccc1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine?
The InChIKey is BKNHWSPCKWBYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O/c1-2-28-27(29-18-9-10-21-32-22-17-24-11-5-3-6-12-24)30-26-15-19-31(20-16-26)23-25-13-7-4-8-14-25/h3-8,11-14,26H,2,9-10,15-23H2,1H3,(H2,28,29,30).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine?
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine has a molecular weight of 436.64 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine is sourced from PubChem (CID 110987168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).