1-ethyl-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide

C15H31IN4O — CID 110977508

IUPAC1-ethyl-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCCC1)NCCC(C)C.I
InChIInChI=1S/C15H30N4O.HI/c1-4-16-15(17-9-8-13(2)3)18-12-14(20)19-10-6-5-7-11-19;/h13H,4-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyOZCRGEWKMFHTLK-UHFFFAOYSA-N
MW410.34 g/mol
LogP2.22
Rot. Bonds6

About 1-ethyl-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide

1-ethyl-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 110977508) has the molecular formula C15H31IN4O and a molecular weight of 410.34 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID110977508
Molecular FormulaC15H31IN4O
Molecular Weight410.34 g/mol
Exact Mass410.15
IUPAC Name1-ethyl-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCCC1)NCCC(C)C.I
InChIInChI=1S/C15H30N4O.HI/c1-4-16-15(17-9-8-13(2)3)18-12-14(20)19-10-6-5-7-11-19;/h13H,4-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyOZCRGEWKMFHTLK-UHFFFAOYSA-N
XLogP2.22
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
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

1-ethyl-3-(5-methylhexyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111579811
1-ethyl-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111178729
1-ethyl-3-(2-oxo-2-piperidin-1-ylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929192
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide
CID 111128816
1-butan-2-yl-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 110945721
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111325404
1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929920
1-ethyl-3-(4-methylsulfanylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111627205
1-ethyl-3-(2-methylsulfanylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111343577
1-(2-cyclohexylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929629
1-(2-ethoxyethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111895625
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-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 110977508) is 1-ethyl-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCCCC1)NCCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is OZCRGEWKMFHTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O.HI/c1-4-16-15(17-9-8-13(2)3)18-12-14(20)19-10-6-5-7-11-19;/h13H,4-12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-ethyl-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 410.34 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110977508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).