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

C14H31IN4O2 — CID 110975800

IUPAC1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCC1CCCN1CCOC.I
InChIInChI=1S/C14H30N4O2.HI/c1-15-14(16-7-5-10-19-2)17-12-13-6-4-8-18(13)9-11-20-3;/h13H,4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyXLJFJDZWFDCTDG-UHFFFAOYSA-N
MW414.33 g/mol
LogP0.92
Rot. Bonds9

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

1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide (PubChem CID 110975800) has the molecular formula C14H31IN4O2 and a molecular weight of 414.33 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
PubChem CID110975800
Molecular FormulaC14H31IN4O2
Molecular Weight414.33 g/mol
Exact Mass414.15
IUPAC Name1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCC1CCCN1CCOC.I
InChIInChI=1S/C14H30N4O2.HI/c1-15-14(16-7-5-10-19-2)17-12-13-6-4-8-18(13)9-11-20-3;/h13H,4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyXLJFJDZWFDCTDG-UHFFFAOYSA-N
XLogP0.92
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 50.92
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-butyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111150136
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386749
1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111694141
tert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887489
1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111694142
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
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402864
1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405980
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-(2-methylpropyl)guanidine
CID 111178748

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide (CID 110975800) is 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCCOC)NCC1CCCN1CCOC.I.
What is the InChIKey of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The InChIKey is XLJFJDZWFDCTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2.HI/c1-15-14(16-7-5-10-19-2)17-12-13-6-4-8-18(13)9-11-20-3;/h13H,4-12H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide has a molecular weight of 414.33 g/mol, XLogP of 0.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110975800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).