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

C14H29IN4O — CID 111178729

IUPAC1-ethyl-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCCC1)NCC(C)C.I
InChIInChI=1S/C14H28N4O.HI/c1-4-15-14(16-10-12(2)3)17-11-13(19)18-8-6-5-7-9-18;/h12H,4-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyCLQKKZRNHIDAGS-UHFFFAOYSA-N
MW396.32 g/mol
LogP1.83
Rot. Bonds5

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

1-ethyl-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111178729) has the molecular formula C14H29IN4O and a molecular weight of 396.32 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111178729
Molecular FormulaC14H29IN4O
Molecular Weight396.32 g/mol
Exact Mass396.14
IUPAC Name1-ethyl-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCCC1)NCC(C)C.I
InChIInChI=1S/C14H28N4O.HI/c1-4-15-14(16-10-12(2)3)17-11-13(19)18-8-6-5-7-9-18;/h12H,4-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyCLQKKZRNHIDAGS-UHFFFAOYSA-N
XLogP1.83
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 51.83
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-(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-methyl-3-piperidin-1-ylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929920
1-butan-2-yl-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 110945721
1-ethyl-3-(5-methylhexyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111579811
1-ethyl-3-(2-methylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111178687
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide
CID 111128816
1-(2-anilino-3-methylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929022
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 109408961
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine
CID 110982629
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111325404
1-ethyl-3-(4-methylsulfanylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111627205

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111178729) is 1-ethyl-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCCCC1)NCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is CLQKKZRNHIDAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O.HI/c1-4-15-14(16-10-12(2)3)17-11-13(19)18-8-6-5-7-9-18;/h12H,4-11H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-ethyl-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 396.32 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111178729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).