1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide

C22H31IN4O — CID 111993120

IUPAC1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(O)c1)NC1CCCN(Cc2ccccc2)C1.I
InChIInChI=1S/C22H30N4O.HI/c1-2-23-22(24-15-19-10-6-12-21(27)14-19)25-20-11-7-13-26(17-20)16-18-8-4-3-5-9-18;/h3-6,8-10,12,14,20,27H,2,7,11,13,15-17H2,1H3,(H2,23,24,25);1H
InChIKeyHGJQOZVSIOGECB-UHFFFAOYSA-N
MW494.42 g/mol
LogP3.73
Rot. Bonds6

About 1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide

1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111993120) has the molecular formula C22H31IN4O and a molecular weight of 494.42 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111993120
Molecular FormulaC22H31IN4O
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(O)c1)NC1CCCN(Cc2ccccc2)C1.I
InChIInChI=1S/C22H30N4O.HI/c1-2-23-22(24-15-19-10-6-12-21(27)14-19)25-20-11-7-13-26(17-20)16-18-8-4-3-5-9-18;/h3-6,8-10,12,14,20,27H,2,7,11,13,15-17H2,1H3,(H2,23,24,25);1H
InChIKeyHGJQOZVSIOGECB-UHFFFAOYSA-N
XLogP3.73
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.73
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]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-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-(1-benzylpiperidin-3-yl)-3-ethyl-2-(2-hydroxyethyl)guanidine
CID 111991341
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111993878
1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine
CID 111992395
1-[[3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111759482
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411540
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 110987540
1-[[3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111759483
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111993848
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111995400
1-ethyl-3-(3-ethylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111997230
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111996957

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide (CID 111993120) is 1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(O)c1)NC1CCCN(Cc2ccccc2)C1.I.
What is the InChIKey of 1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is HGJQOZVSIOGECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.HI/c1-2-23-22(24-15-19-10-6-12-21(27)14-19)25-20-11-7-13-26(17-20)16-18-8-4-3-5-9-18;/h3-6,8-10,12,14,20,27H,2,7,11,13,15-17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-3-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111993120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).