1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(3-phenylpropyl)guanidine

C18H31N3O — CID 111199310

IUPAC1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(O)(CC)CC)NCCCc1ccccc1
InChIInChI=1S/C18H31N3O/c1-4-18(22,5-2)15-21-17(19-6-3)20-14-10-13-16-11-8-7-9-12-16/h7-9,11-12,22H,4-6,10,13-15H2,1-3H3,(H2,19,20,21)
InChIKeyYIESCQWWZVANMG-UHFFFAOYSA-N
MW305.47 g/mol
LogP2.73
Rot. Bonds9

About 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(3-phenylpropyl)guanidine

1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(3-phenylpropyl)guanidine (PubChem CID 111199310) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(3-phenylpropyl)guanidine
PubChem CID111199310
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(O)(CC)CC)NCCCc1ccccc1
InChIInChI=1S/C18H31N3O/c1-4-18(22,5-2)15-21-17(19-6-3)20-14-10-13-16-11-8-7-9-12-16/h7-9,11-12,22H,4-6,10,13-15H2,1-3H3,(H2,19,20,21)
InChIKeyYIESCQWWZVANMG-UHFFFAOYSA-N
XLogP2.73
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.73
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'}

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Related Compounds

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-phenylpropyl)guanidine
CID 109420424
2-[[ethylamino-(3-phenylpropylamino)methylidene]amino]-N-propylacetamide
CID 111199790
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111634969
1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111351456
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine
CID 109410705
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine
CID 111716504
1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111198604
methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111162310
1-ethyl-3-(3-phenylpropyl)urea
CID 11769661
1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111769514
1,3-diethyl-2-(2-phenylethyl)guanidine
CID 110913976
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111592823

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(3-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(3-phenylpropyl)guanidine (CID 111199310) is 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(3-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(3-phenylpropyl)guanidine is CCN/C(=N\CC(O)(CC)CC)NCCCc1ccccc1.
What is the InChIKey of 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(3-phenylpropyl)guanidine?
The InChIKey is YIESCQWWZVANMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-4-18(22,5-2)15-21-17(19-6-3)20-14-10-13-16-11-8-7-9-12-16/h7-9,11-12,22H,4-6,10,13-15H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(3-phenylpropyl)guanidine?
1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(3-phenylpropyl)guanidine has a molecular weight of 305.47 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(3-phenylpropyl)guanidine is sourced from PubChem (CID 111199310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).