2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

C18H32IN3O — CID 111172620

IUPAC2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC)NC(C)CCc1ccccc1.I
InChIInChI=1S/C18H31N3O.HI/c1-4-19-18(20-14-9-15-22-5-2)21-16(3)12-13-17-10-7-6-8-11-17;/h6-8,10-11,16H,4-5,9,12-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyQSTVDOYGOJHNNE-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.61
Rot. Bonds10

About 2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111172620) has the molecular formula C18H32IN3O and a molecular weight of 433.38 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111172620
Molecular FormulaC18H32IN3O
Molecular Weight433.38 g/mol
Exact Mass433.16
IUPAC Name2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC)NC(C)CCc1ccccc1.I
InChIInChI=1S/C18H31N3O.HI/c1-4-19-18(20-14-9-15-22-5-2)21-16(3)12-13-17-10-7-6-8-11-17;/h6-8,10-11,16H,4-5,9,12-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyQSTVDOYGOJHNNE-UHFFFAOYSA-N
XLogP3.61
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.61
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-(3-ethoxypropyl)-3-(4-phenylbutan-2-yl)guanidine
CID 116514487
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine
CID 111237435
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172208
1-ethyl-3-(4-phenylbutan-2-yl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111171954
2-(4-ethoxybutyl)-1-ethyl-3-(1-phenylethyl)guanidine
CID 110948324
1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171873
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172555
1-(4-ethoxybutyl)-3-ethyl-2-(5-phenylpentyl)guanidine
CID 111945201
1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111761600
1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111719691
2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111761605
1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111172137

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111172620) is 2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is CCN/C(=N\CCCOCC)NC(C)CCc1ccccc1.I.
What is the InChIKey of 2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is QSTVDOYGOJHNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O.HI/c1-4-19-18(20-14-9-15-22-5-2)21-16(3)12-13-17-10-7-6-8-11-17;/h6-8,10-11,16H,4-5,9,12-15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 433.38 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111172620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).