2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine

C22H38N4O — CID 111803739

IUPAC2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/Cc1ccc(CN2CCC(O)CC2)cc1
InChIInChI=1S/C22H38N4O/c1-2-3-4-5-6-7-14-24-22(23)25-17-19-8-10-20(11-9-19)18-26-15-12-21(27)13-16-26/h8-11,21,27H,2-7,12-18H2,1H3,(H3,23,24,25)
InChIKeyIAUSMZKWWTVLMH-UHFFFAOYSA-N
MW374.57 g/mol
LogP3.41
Rot. Bonds11

About 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine

2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine (PubChem CID 111803739) has the molecular formula C22H38N4O and a molecular weight of 374.57 g/mol. Its IUPAC name is 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine.

Molecular Properties

Compound Name2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine
PubChem CID111803739
Molecular FormulaC22H38N4O
Molecular Weight374.57 g/mol
Exact Mass374.30
IUPAC Name2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/Cc1ccc(CN2CCC(O)CC2)cc1
InChIInChI=1S/C22H38N4O/c1-2-3-4-5-6-7-14-24-22(23)25-17-19-8-10-20(11-9-19)18-26-15-12-21(27)13-16-26/h8-11,21,27H,2-7,12-18H2,1H3,(H3,23,24,25)
InChIKeyIAUSMZKWWTVLMH-UHFFFAOYSA-N
XLogP3.41
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 53.41
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'}

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Related Compounds

1-butyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036349
2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111036355
1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111079758
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111763455
1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111064081
1-(3-ethoxypropyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053394
1-(3-ethoxypropyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036373
2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine
CID 111033144
1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111057070
1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
CID 111069380
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111767897
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111803755

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine?
The IUPAC name of 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine (CID 111803739) is 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine.
What is the SMILES notation for 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine?
The canonical SMILES for 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine is CCCCCCCCN/C(N)=N/Cc1ccc(CN2CCC(O)CC2)cc1.
What is the InChIKey of 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine?
The InChIKey is IAUSMZKWWTVLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O/c1-2-3-4-5-6-7-14-24-22(23)25-17-19-8-10-20(11-9-19)18-26-15-12-21(27)13-16-26/h8-11,21,27H,2-7,12-18H2,1H3,(H3,23,24,25).
What are the key properties of 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine?
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine has a molecular weight of 374.57 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine is sourced from PubChem (CID 111803739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).