2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine

C17H27N3O — CID 110952204

IUPAC2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCC1(O)CCCCC1
InChIInChI=1S/C17H27N3O/c1-2-18-16(19-13-15-9-5-3-6-10-15)20-14-17(21)11-7-4-8-12-17/h3,5-6,9-10,21H,2,4,7-8,11-14H2,1H3,(H2,18,19,20)
InChIKeyOGLUXJZSMZHANM-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.44
Rot. Bonds5

About 2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine

2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine (PubChem CID 110952204) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
PubChem CID110952204
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCC1(O)CCCCC1
InChIInChI=1S/C17H27N3O/c1-2-18-16(19-13-15-9-5-3-6-10-15)20-14-17(21)11-7-4-8-12-17/h3,5-6,9-10,21H,2,4,7-8,11-14H2,1H3,(H2,18,19,20)
InChIKeyOGLUXJZSMZHANM-UHFFFAOYSA-N
XLogP2.44
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111998893
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111232420
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111998892
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111231398
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111998930
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111999558
1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181906
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111999766
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111998963
1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111998269
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111200832
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111835464

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine?
The IUPAC name of 2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine (CID 110952204) is 2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine?
The canonical SMILES for 2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1)NCC1(O)CCCCC1.
What is the InChIKey of 2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine?
The InChIKey is OGLUXJZSMZHANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-2-18-16(19-13-15-9-5-3-6-10-15)20-14-17(21)11-7-4-8-12-17/h3,5-6,9-10,21H,2,4,7-8,11-14H2,1H3,(H2,18,19,20).
What are the key properties of 2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine?
2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine has a molecular weight of 289.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine is sourced from PubChem (CID 110952204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).