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

C15H33IN4 — CID 111151833

IUPAC1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCC(C)N1CCCC(C)C1.I
InChIInChI=1S/C15H32N4.HI/c1-5-6-9-17-15(16-4)18-11-14(3)19-10-7-8-13(2)12-19;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyYFMUDKCFFNAOLO-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.69
Rot. Bonds6

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

1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111151833) has the molecular formula C15H33IN4 and a molecular weight of 396.36 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111151833
Molecular FormulaC15H33IN4
Molecular Weight396.36 g/mol
Exact Mass396.17
IUPAC Name1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCC(C)N1CCCC(C)C1.I
InChIInChI=1S/C15H32N4.HI/c1-5-6-9-17-15(16-4)18-11-14(3)19-10-7-8-13(2)12-19;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyYFMUDKCFFNAOLO-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': '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-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111151834
2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110977378
1-(3-ethoxypropyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111221785
2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627214
1-(2-ethoxyethyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111894295
2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129072
1-cyclohexyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110957285
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
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
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 1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111151833) is 1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCCCN/C(=N\C)NCC(C)N1CCCC(C)C1.I.
What is the InChIKey of 1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is YFMUDKCFFNAOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4.HI/c1-5-6-9-17-15(16-4)18-11-14(3)19-10-7-8-13(2)12-19;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]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-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111151833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).