3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C17H33N3O2 — CID 109381778

IUPAC3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC1(C)CCCCC1O)N(C)CC1CCOC1
InChIInChI=1S/C17H33N3O2/c1-4-18-16(20(3)11-14-8-10-22-12-14)19-13-17(2)9-6-5-7-15(17)21/h14-15,21H,4-13H2,1-3H3,(H,18,19)
InChIKeyGHYWWXNUNAVFDB-UHFFFAOYSA-N
MW311.47 g/mol
LogP1.86
Rot. Bonds5

About 3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine

3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109381778) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109381778
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC1(C)CCCCC1O)N(C)CC1CCOC1
InChIInChI=1S/C17H33N3O2/c1-4-18-16(20(3)11-14-8-10-22-12-14)19-13-17(2)9-6-5-7-15(17)21/h14-15,21H,4-13H2,1-3H3,(H,18,19)
InChIKeyGHYWWXNUNAVFDB-UHFFFAOYSA-N
XLogP1.86
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119157802
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(1-propoxycyclohexyl)methyl]guanidine
CID 109381780
3-ethyl-1-methyl-2-[(2-methylcyclohexyl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109383614
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382150
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
3-ethyl-2-[(4-ethylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386185
3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382589
2-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382871
2-(2,3-dihydro-1H-inden-5-ylmethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381902
3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386370
3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382682

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109381778) is 3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CC1(C)CCCCC1O)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is GHYWWXNUNAVFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-4-18-16(20(3)11-14-8-10-22-12-14)19-13-17(2)9-6-5-7-15(17)21/h14-15,21H,4-13H2,1-3H3,(H,18,19).
What are the key properties of 3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 311.47 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109381778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).