1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

C26H39IN4O2 — CID 109409526

IUPAC1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCC1CCN(Cc2ccc(OC)cc2)CC1.I
InChIInChI=1S/C26H38N4O2.HI/c1-3-27-26(29-18-24(20-31)23-7-5-4-6-8-23)28-17-21-13-15-30(16-14-21)19-22-9-11-25(32-2)12-10-22;/h4-12,21,24,31H,3,13-20H2,1-2H3,(H2,27,28,29);1H
InChIKeyWPTGKSKVFZMYPD-UHFFFAOYSA-N
MW566.53 g/mol
LogP3.86
Rot. Bonds10

About 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 109409526) has the molecular formula C26H39IN4O2 and a molecular weight of 566.53 g/mol. Its IUPAC name is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID109409526
Molecular FormulaC26H39IN4O2
Molecular Weight566.53 g/mol
Exact Mass566.21
IUPAC Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCC1CCN(Cc2ccc(OC)cc2)CC1.I
InChIInChI=1S/C26H38N4O2.HI/c1-3-27-26(29-18-24(20-31)23-7-5-4-6-8-23)28-17-21-13-15-30(16-14-21)19-22-9-11-25(32-2)12-10-22;/h4-12,21,24,31H,3,13-20H2,1-2H3,(H2,27,28,29);1H
InChIKeyWPTGKSKVFZMYPD-UHFFFAOYSA-N
XLogP3.86
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109409399
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109411046
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111716225
1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955764
1-tert-butyl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 110964870
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111593669
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111181534
1-butan-2-yl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 110943691
2-methoxy-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-phenylacetamide
CID 60599952
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139622
1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine
CID 110986692
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 109411090

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (CID 109409526) is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC(CO)c1ccccc1)NCC1CCN(Cc2ccc(OC)cc2)CC1.I.
What is the InChIKey of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is WPTGKSKVFZMYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2.HI/c1-3-27-26(29-18-24(20-31)23-7-5-4-6-8-23)28-17-21-13-15-30(16-14-21)19-22-9-11-25(32-2)12-10-22;/h4-12,21,24,31H,3,13-20H2,1-2H3,(H2,27,28,29);1H.
What are the key properties of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 566.53 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109409526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).