1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-(2-hydroxyethyl)guanidine;hydroiodide

C17H30IN3O — CID 111988200

IUPAC1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-(2-hydroxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)c1ccccc1)NCCO.I
InChIInChI=1S/C17H29N3O.HI/c1-4-17(5-2,15-10-8-7-9-11-15)14-20-16(18-6-3)19-12-13-21;/h7-11,21H,4-6,12-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyJUOAYMKTIHBTKJ-UHFFFAOYSA-N
MW419.35 g/mol
LogP2.91
Rot. Bonds8

About 1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-(2-hydroxyethyl)guanidine;hydroiodide

1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-(2-hydroxyethyl)guanidine;hydroiodide (PubChem CID 111988200) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-(2-hydroxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-(2-hydroxyethyl)guanidine;hydroiodide
PubChem CID111988200
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-(2-hydroxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)c1ccccc1)NCCO.I
InChIInChI=1S/C17H29N3O.HI/c1-4-17(5-2,15-10-8-7-9-11-15)14-20-16(18-6-3)19-12-13-21;/h7-11,21H,4-6,12-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyJUOAYMKTIHBTKJ-UHFFFAOYSA-N
XLogP2.91
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 52.91
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-ethyl-N'-(2-ethyl-2-phenylbutyl)carbamimidoyl]amino]ethyl]acetamide
CID 111694390
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide
CID 111225902
1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111500069
1-[4-[[N-ethyl-N'-(2-ethyl-2-phenylbutyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111694397
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
2-(2-ethyl-2-phenylbutyl)guanidine;hydroiodide
CID 75494302
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417596
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
CID 109417915
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111265362
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948730
tert-butyl N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109418313
1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111985237

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-(2-hydroxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-(2-hydroxyethyl)guanidine;hydroiodide (CID 111988200) is 1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-(2-hydroxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-(2-hydroxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-(2-hydroxyethyl)guanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)c1ccccc1)NCCO.I.
What is the InChIKey of 1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-(2-hydroxyethyl)guanidine;hydroiodide?
The InChIKey is JUOAYMKTIHBTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-4-17(5-2,15-10-8-7-9-11-15)14-20-16(18-6-3)19-12-13-21;/h7-11,21H,4-6,12-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-(2-hydroxyethyl)guanidine;hydroiodide?
1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-(2-hydroxyethyl)guanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 2.91, 8 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-phenylbutyl)-3-(2-hydroxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111988200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).