1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide

C16H28IN3O2 — CID 111780582

IUPAC1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCCc1ccc(OC)cc1O.I
InChIInChI=1S/C16H27N3O2.HI/c1-4-5-6-10-18-16(17-2)19-11-9-13-7-8-14(21-3)12-15(13)20;/h7-8,12,20H,4-6,9-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyNSRRFGXFONPVFM-UHFFFAOYSA-N
MW421.32 g/mol
LogP2.92
Rot. Bonds8

About 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide

1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide (PubChem CID 111780582) has the molecular formula C16H28IN3O2 and a molecular weight of 421.32 g/mol. Its IUPAC name is 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide
PubChem CID111780582
Molecular FormulaC16H28IN3O2
Molecular Weight421.32 g/mol
Exact Mass421.12
IUPAC Name1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCCc1ccc(OC)cc1O.I
InChIInChI=1S/C16H27N3O2.HI/c1-4-5-6-10-18-16(17-2)19-11-9-13-7-8-14(21-3)12-15(13)20;/h7-8,12,20H,4-6,9-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyNSRRFGXFONPVFM-UHFFFAOYSA-N
XLogP2.92
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 52.92
H-Bond Donors ≤ 53
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-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;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-heptan-2-yl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111782098
1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111785828
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111786830
1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111787201
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111779789
1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129786
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794026
1-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111792760
1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111786330
1-butyl-3-[3-(4-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150409
5-methoxy-2-propylphenol
CID 12836519
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine
CID 111794027

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide (CID 111780582) is 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide is CCCCCN/C(=N\C)NCCc1ccc(OC)cc1O.I.
What is the InChIKey of 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide?
The InChIKey is NSRRFGXFONPVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2.HI/c1-4-5-6-10-18-16(17-2)19-11-9-13-7-8-14(21-3)12-15(13)20;/h7-8,12,20H,4-6,9-11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide?
1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide has a molecular weight of 421.32 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111780582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).