2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide

C18H32IN3O — CID 111799965

IUPAC2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/CC(CO)c1ccccc1.I
InChIInChI=1S/C18H31N3O.HI/c1-2-3-4-5-6-10-13-20-18(19)21-14-17(15-22)16-11-8-7-9-12-16;/h7-9,11-12,17,22H,2-6,10,13-15H2,1H3,(H3,19,20,21);1H
InChIKeyMRVZZWACERLCGD-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.65
Rot. Bonds11

About 2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide

2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide (PubChem CID 111799965) has the molecular formula C18H32IN3O and a molecular weight of 433.38 g/mol. Its IUPAC name is 2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide
PubChem CID111799965
Molecular FormulaC18H32IN3O
Molecular Weight433.38 g/mol
Exact Mass433.16
IUPAC Name2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/CC(CO)c1ccccc1.I
InChIInChI=1S/C18H31N3O.HI/c1-2-3-4-5-6-10-13-20-18(19)21-14-17(15-22)16-11-8-7-9-12-16;/h7-9,11-12,17,22H,2-6,10,13-15H2,1H3,(H3,19,20,21);1H
InChIKeyMRVZZWACERLCGD-UHFFFAOYSA-N
XLogP3.65
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2-(3-hydroxy-2-phenylpropyl)-1-propylguanidine;hydroiodide
CID 111799989
2-(3-hydroxy-2-phenylpropyl)-1-(3-methylbutyl)guanidine
CID 111799956
1-butyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111030277
2-(3-hydroxy-2-phenylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine
CID 111799936
2-(3-hydroxy-2-phenylpropyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111799974
1-(4-ethylphenyl)-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 111799951
1-hexyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820601
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine
CID 111058120
1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111077305
2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111031127
2-(3-hydroxy-2-phenylpropyl)-1-(6-methylheptan-2-yl)guanidine
CID 111799938
1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410739

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide?
The IUPAC name of 2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide (CID 111799965) is 2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide.
What is the SMILES notation for 2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide?
The canonical SMILES for 2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide is CCCCCCCCN/C(N)=N/CC(CO)c1ccccc1.I.
What is the InChIKey of 2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide?
The InChIKey is MRVZZWACERLCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O.HI/c1-2-3-4-5-6-10-13-20-18(19)21-14-17(15-22)16-11-8-7-9-12-16;/h7-9,11-12,17,22H,2-6,10,13-15H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide?
2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide has a molecular weight of 433.38 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide is sourced from PubChem (CID 111799965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).