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

C17H35IN4O3 — CID 111404802

IUPAC1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCCC(=O)N1CCCC(C)C1.I
InChIInChI=1S/C17H34N4O3.HI/c1-15-6-4-10-21(14-15)16(22)7-9-20-17(18-2)19-8-5-11-24-13-12-23-3;/h15H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyKARANVRGCUFPHI-UHFFFAOYSA-N
MW470.40 g/mol
LogP1.47
Rot. Bonds10

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

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide (PubChem CID 111404802) has the molecular formula C17H35IN4O3 and a molecular weight of 470.40 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
PubChem CID111404802
Molecular FormulaC17H35IN4O3
Molecular Weight470.40 g/mol
Exact Mass470.18
IUPAC Name1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCCC(=O)N1CCCC(C)C1.I
InChIInChI=1S/C17H34N4O3.HI/c1-15-6-4-10-21(14-15)16(22)7-9-20-17(18-2)19-8-5-11-24-13-12-23-3;/h15H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyKARANVRGCUFPHI-UHFFFAOYSA-N
XLogP1.47
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111162197
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111405931
N-[4-(2-methoxyethoxy)butyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145255
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402999
1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 110953435
N',3,5-trimethyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperidine-1-carboximidamide;hydroiodide
CID 111154717
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111622135
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111948478
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 110998832
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111404250
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111568209
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405099

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide (CID 111404802) is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide is C/N=C(\NCCCOCCOC)NCCC(=O)N1CCCC(C)C1.I.
What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The InChIKey is KARANVRGCUFPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O3.HI/c1-15-6-4-10-21(14-15)16(22)7-9-20-17(18-2)19-8-5-11-24-13-12-23-3;/h15H,4-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 1.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide is sourced from PubChem (CID 111404802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).