1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide

C14H29IN4O — CID 111128816

IUPAC1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/CC(=O)N1CCCC1)NCC.I
InChIInChI=1S/C14H28N4O.HI/c1-3-5-6-9-16-14(15-4-2)17-12-13(19)18-10-7-8-11-18;/h3-12H2,1-2H3,(H2,15,16,17);1H
InChIKeyJQNHBAVKJYFEIO-UHFFFAOYSA-N
MW396.32 g/mol
LogP1.97
Rot. Bonds7

About 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide

1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide (PubChem CID 111128816) has the molecular formula C14H29IN4O and a molecular weight of 396.32 g/mol. Its IUPAC name is 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide
PubChem CID111128816
Molecular FormulaC14H29IN4O
Molecular Weight396.32 g/mol
Exact Mass396.14
IUPAC Name1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/CC(=O)N1CCCC1)NCC.I
InChIInChI=1S/C14H28N4O.HI/c1-3-5-6-9-16-14(15-4-2)17-12-13(19)18-10-7-8-11-18;/h3-12H2,1-2H3,(H2,15,16,17);1H
InChIKeyJQNHBAVKJYFEIO-UHFFFAOYSA-N
XLogP1.97
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 51.97
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-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111929473
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929188
1-ethyl-3-(4-methylsulfanylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111627205
1-ethyl-3-(5-methylhexyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111579811
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111325404
1-(4-cyclopentylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111608690
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929110
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929111
1-ethyl-3-(2-oxo-2-piperidin-1-ylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929192
1-ethyl-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110977508
1-ethyl-3-(2-methylsulfanylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111343577
1-ethyl-3-(2-methylsulfonylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929069

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide (CID 111128816) is 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide is CCCCCN/C(=N/CC(=O)N1CCCC1)NCC.I.
What is the InChIKey of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide?
The InChIKey is JQNHBAVKJYFEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O.HI/c1-3-5-6-9-16-14(15-4-2)17-12-13(19)18-10-7-8-11-18;/h3-12H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide?
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide has a molecular weight of 396.32 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111128816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).