1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

C25H44IN5 — CID 110985851

IUPAC1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCCC(C)C1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C25H43N5.HI/c1-3-26-25(27-15-7-8-16-29-17-9-10-22(2)20-29)28-24-13-18-30(19-14-24)21-23-11-5-4-6-12-23;/h4-6,11-12,22,24H,3,7-10,13-21H2,1-2H3,(H2,26,27,28);1H
InChIKeyIXGKALHQNNICGO-UHFFFAOYSA-N
MW541.57 g/mol
LogP4.34
Rot. Bonds9

About 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 110985851) has the molecular formula C25H44IN5 and a molecular weight of 541.57 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
PubChem CID110985851
Molecular FormulaC25H44IN5
Molecular Weight541.57 g/mol
Exact Mass541.26
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCCC(C)C1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C25H43N5.HI/c1-3-26-25(27-15-7-8-16-29-17-9-10-22(2)20-29)28-24-13-18-30(19-14-24)21-23-11-5-4-6-12-23;/h4-6,11-12,22,24H,3,7-10,13-21H2,1-2H3,(H2,26,27,28);1H
InChIKeyIXGKALHQNNICGO-UHFFFAOYSA-N
XLogP4.34
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 54.34
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide 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-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 110986288
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019001
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259
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-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110987167
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine
CID 110986644
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111919520
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine
CID 110987168
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109457833
1-(1-benzylpiperidin-3-yl)-3-ethyl-2-(2-hydroxyethyl)guanidine
CID 111991341
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 110986581
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 110986373

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (CID 110985851) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCN1CCCC(C)C1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is IXGKALHQNNICGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5.HI/c1-3-26-25(27-15-7-8-16-29-17-9-10-22(2)20-29)28-24-13-18-30(19-14-24)21-23-11-5-4-6-12-23;/h4-6,11-12,22,24H,3,7-10,13-21H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 541.57 g/mol, XLogP of 4.34, 9 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-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 110985851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).