3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide

C20H35IN4O — CID 111286884

IUPAC3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCC(O)CC1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C20H34N4O.HI/c1-4-21-20(23(3)16-18-9-6-5-8-17(18)2)22-12-7-13-24-14-10-19(25)11-15-24;/h5-6,8-9,19,25H,4,7,10-16H2,1-3H3,(H,21,22);1H
InChIKeyUFBGCQSDZJPFCD-UHFFFAOYSA-N
MW474.43 g/mol
LogP2.86
Rot. Bonds7

About 3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide

3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111286884) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111286884
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCC(O)CC1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C20H34N4O.HI/c1-4-21-20(23(3)16-18-9-6-5-8-17(18)2)22-12-7-13-24-14-10-19(25)11-15-24;/h5-6,8-9,19,25H,4,7,10-16H2,1-3H3,(H,21,22);1H
InChIKeyUFBGCQSDZJPFCD-UHFFFAOYSA-N
XLogP2.86
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 52.86
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 3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)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

3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111287180
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide
CID 111368048
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287588
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111287604
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111514338
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111287006
3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286905
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide
CID 111287458
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111287007
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111289734
N-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide
CID 111286842
2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111980201

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 111286884) is 3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCC(O)CC1)N(C)Cc1ccccc1C.I.
What is the InChIKey of 3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is UFBGCQSDZJPFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-4-21-20(23(3)16-18-9-6-5-8-17(18)2)22-12-7-13-24-14-10-19(25)11-15-24;/h5-6,8-9,19,25H,4,7,10-16H2,1-3H3,(H,21,22);1H.
What are the key properties of 3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111286884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).