2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C16H35IN4 — CID 110977378

IUPAC2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCC(C)N1CCCC(C)C1.I
InChIInChI=1S/C16H34N4.HI/c1-13(2)8-9-18-16(17-5)19-11-15(4)20-10-6-7-14(3)12-20;/h13-15H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyMJGHWBPQYYRHCI-UHFFFAOYSA-N
MW410.39 g/mol
LogP2.94
Rot. Bonds6

About 2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 110977378) has the molecular formula C16H35IN4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID110977378
Molecular FormulaC16H35IN4
Molecular Weight410.39 g/mol
Exact Mass410.19
IUPAC Name2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCC(C)N1CCCC(C)C1.I
InChIInChI=1S/C16H34N4.HI/c1-13(2)8-9-18-16(17-5)19-11-15(4)20-10-6-7-14(3)12-20;/h13-15H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyMJGHWBPQYYRHCI-UHFFFAOYSA-N
XLogP2.94
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.94
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-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111151833
1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111151834
1-(2-ethoxyethyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111894295
2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627214
1-(3-ethoxypropyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111221785
1-cyclohexyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110957285
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111213040
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 109409300
2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642914
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111277926
2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125066
ethyl 4-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327163

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 110977378) is 2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCC(C)C)NCC(C)N1CCCC(C)C1.I.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is MJGHWBPQYYRHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4.HI/c1-13(2)8-9-18-16(17-5)19-11-15(4)20-10-6-7-14(3)12-20;/h13-15H,6-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 410.39 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110977378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).