1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide

C18H39IN4O3 — CID 111694141

IUPAC1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCCCOCCOCCN/C(=N\C)NCC1CCCN1CCOC.I
InChIInChI=1S/C18H38N4O3.HI/c1-4-5-11-24-14-15-25-12-8-20-18(19-2)21-16-17-7-6-9-22(17)10-13-23-3;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyFMZMOTVEIJAYSS-UHFFFAOYSA-N
MW486.44 g/mol
LogP1.71
Rot. Bonds14

About 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide

1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111694141) has the molecular formula C18H39IN4O3 and a molecular weight of 486.44 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111694141
Molecular FormulaC18H39IN4O3
Molecular Weight486.44 g/mol
Exact Mass486.21
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCCCOCCOCCN/C(=N\C)NCC1CCCN1CCOC.I
InChIInChI=1S/C18H38N4O3.HI/c1-4-5-11-24-14-15-25-12-8-20-18(19-2)21-16-17-7-6-9-22(17)10-13-23-3;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyFMZMOTVEIJAYSS-UHFFFAOYSA-N
XLogP1.71
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111694142
1-butyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111150136
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975800
1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405980
1-(3-butoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111239764
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111263043
1-(2-ethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111891784
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386749
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906510
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006110
tert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887489
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178748

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide (CID 111694141) is 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide is CCCCOCCOCCN/C(=N\C)NCC1CCCN1CCOC.I.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is FMZMOTVEIJAYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O3.HI/c1-4-5-11-24-14-15-25-12-8-20-18(19-2)21-16-17-7-6-9-22(17)10-13-23-3;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide?
1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 1.71, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111694141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).