2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine

C18H31N3O2 — CID 111067464

IUPAC2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/CC(O)c1ccc(OC)cc1
InChIInChI=1S/C18H31N3O2/c1-3-4-5-6-7-8-13-20-18(19)21-14-17(22)15-9-11-16(23-2)12-10-15/h9-12,17,22H,3-8,13-14H2,1-2H3,(H3,19,20,21)
InChIKeySMMVBYCZNRGNNQ-UHFFFAOYSA-N
MW321.46 g/mol
LogP2.99
Rot. Bonds11

About 2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine

2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine (PubChem CID 111067464) has the molecular formula C18H31N3O2 and a molecular weight of 321.46 g/mol. Its IUPAC name is 2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine.

Molecular Properties

Compound Name2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine
PubChem CID111067464
Molecular FormulaC18H31N3O2
Molecular Weight321.46 g/mol
Exact Mass321.24
IUPAC Name2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/CC(O)c1ccc(OC)cc1
InChIInChI=1S/C18H31N3O2/c1-3-4-5-6-7-8-13-20-18(19)21-14-17(22)15-9-11-16(23-2)12-10-15/h9-12,17,22H,3-8,13-14H2,1-2H3,(H3,19,20,21)
InChIKeySMMVBYCZNRGNNQ-UHFFFAOYSA-N
XLogP2.99
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 52.99
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'}

Analyze 2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine 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-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine
CID 95329279
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110926143
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111240830
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207
2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(4-methoxyphenyl)guanidine
CID 111067384
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine
CID 111058120
2-[(2,4-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111044198
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111067508
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-pentylguanidine
CID 109493575
1-hexyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820601
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine?
The IUPAC name of 2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine (CID 111067464) is 2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine.
What is the SMILES notation for 2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine?
The canonical SMILES for 2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine is CCCCCCCCN/C(N)=N/CC(O)c1ccc(OC)cc1.
What is the InChIKey of 2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine?
The InChIKey is SMMVBYCZNRGNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-3-4-5-6-7-8-13-20-18(19)21-14-17(22)15-9-11-16(23-2)12-10-15/h9-12,17,22H,3-8,13-14H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine?
2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine has a molecular weight of 321.46 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine is sourced from PubChem (CID 111067464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).