3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C19H39IN4O — CID 109386932

IUPAC3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCC(C)CC1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H38N4O.HI/c1-4-20-19(22(3)15-18-9-14-24-16-18)21-10-5-6-11-23-12-7-17(2)8-13-23;/h17-18H,4-16H2,1-3H3,(H,20,21);1H
InChIKeyLUNMKHUJCOPYTQ-UHFFFAOYSA-N
MW466.45 g/mol
LogP3.05
Rot. Bonds8

About 3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109386932) has the molecular formula C19H39IN4O and a molecular weight of 466.45 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109386932
Molecular FormulaC19H39IN4O
Molecular Weight466.45 g/mol
Exact Mass466.22
IUPAC Name3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCC(C)CC1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H38N4O.HI/c1-4-20-19(22(3)15-18-9-14-24-16-18)21-10-5-6-11-23-12-7-17(2)8-13-23;/h17-18H,4-16H2,1-3H3,(H,20,21);1H
InChIKeyLUNMKHUJCOPYTQ-UHFFFAOYSA-N
XLogP3.05
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386933
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385719
2-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385730
3-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383389
1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111159466
2-(3-ethoxypropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383707
3-ethyl-2-[4-(2-methoxyethoxy)butyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386877
methyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate
CID 109386347
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 109385676
3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382682

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109386932) is 3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CCCCN1CCC(C)CC1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is LUNMKHUJCOPYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O.HI/c1-4-20-19(22(3)15-18-9-14-24-16-18)21-10-5-6-11-23-12-7-17(2)8-13-23;/h17-18H,4-16H2,1-3H3,(H,20,21);1H.
What are the key properties of 3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 466.45 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109386932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).