1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine

C16H33N3O — CID 111789769

IUPAC1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NC1CCCC1
InChIInChI=1S/C16H33N3O/c1-4-16(5-2,11-12-20)13-18-15(17-6-3)19-14-9-7-8-10-14/h14,20H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyMTGJNKJESUUOKD-UHFFFAOYSA-N
MW283.46 g/mol
LogP2.67
Rot. Bonds8

About 1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine

1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine (PubChem CID 111789769) has the molecular formula C16H33N3O and a molecular weight of 283.46 g/mol. Its IUPAC name is 1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
PubChem CID111789769
Molecular FormulaC16H33N3O
Molecular Weight283.46 g/mol
Exact Mass283.26
IUPAC Name1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NC1CCCC1
InChIInChI=1S/C16H33N3O/c1-4-16(5-2,11-12-20)13-18-15(17-6-3)19-14-9-7-8-10-14/h14,20H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyMTGJNKJESUUOKD-UHFFFAOYSA-N
XLogP2.67
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 52.67
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

2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111789831
N-cyclopropyl-4-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111716771
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111716290
1-cyclohexyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine
CID 110958151
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111716463
1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine
CID 111634716
1-cyclohexyl-2-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604591
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111716040
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111715863
1-cyclopentyl-2-(3-cyclopropylpropyl)-3-ethylguanidine;hydroiodide
CID 111790884
1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111546712
2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 110958738

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
The IUPAC name of 1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine (CID 111789769) is 1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine.
What is the SMILES notation for 1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
The canonical SMILES for 1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine is CCN/C(=N\CC(CC)(CC)CCO)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
The InChIKey is MTGJNKJESUUOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O/c1-4-16(5-2,11-12-20)13-18-15(17-6-3)19-14-9-7-8-10-14/h14,20H,4-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine has a molecular weight of 283.46 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine is sourced from PubChem (CID 111789769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).