1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide

C15H33IN4 — CID 110943565

IUPAC1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCCC(C)C1)NC(C)CC.I
InChIInChI=1S/C15H32N4.HI/c1-5-14(4)18-15(16-6-2)17-9-11-19-10-7-8-13(3)12-19;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyORDJXELCUKHLQW-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.69
Rot. Bonds6

About 1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide

1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 110943565) has the molecular formula C15H33IN4 and a molecular weight of 396.36 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID110943565
Molecular FormulaC15H33IN4
Molecular Weight396.36 g/mol
Exact Mass396.17
IUPAC Name1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCCC(C)C1)NC(C)CC.I
InChIInChI=1S/C15H32N4.HI/c1-5-14(4)18-15(16-6-2)17-9-11-19-10-7-8-13(3)12-19;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyORDJXELCUKHLQW-UHFFFAOYSA-N
XLogP2.69
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.69
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-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110943569
1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111000757
1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188128
1-butyl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111151127
1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110964986
1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628117
1-butan-2-yl-3-ethyl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 110943562
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111715309
ethyl 4-[[N-ethyl-N'-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328981
1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 109482386
1-butan-2-yl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethylguanidine
CID 111545345
2-(cyclopropylmethyl)-1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111869894

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (CID 110943565) is 1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCN1CCCC(C)C1)NC(C)CC.I.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is ORDJXELCUKHLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4.HI/c1-5-14(4)18-15(16-6-2)17-9-11-19-10-7-8-13(3)12-19;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 396.36 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110943565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).