1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide

C17H37IN4O3 — CID 111789681

IUPAC1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCC1CCN(CCOC)CC1.I
InChIInChI=1S/C17H36N4O3.HI/c1-18-17(19-7-4-11-24-14-13-23-3)20-15-16-5-8-21(9-6-16)10-12-22-2;/h16H,4-15H2,1-3H3,(H2,18,19,20);1H
InChIKeySBIZQOZWDRPDER-UHFFFAOYSA-N
MW472.41 g/mol
LogP1.18
Rot. Bonds12

About 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide

1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111789681) has the molecular formula C17H37IN4O3 and a molecular weight of 472.41 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111789681
Molecular FormulaC17H37IN4O3
Molecular Weight472.41 g/mol
Exact Mass472.19
IUPAC Name1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCC1CCN(CCOC)CC1.I
InChIInChI=1S/C17H36N4O3.HI/c1-18-17(19-7-4-11-24-14-13-23-3)20-15-16-5-8-21(9-6-16)10-12-22-2;/h16H,4-15H2,1-3H3,(H2,18,19,20);1H
InChIKeySBIZQOZWDRPDER-UHFFFAOYSA-N
XLogP1.18
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 51.18
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-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111407009
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111404250
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-methylcyclohexyl)methyl]guanidine
CID 111404251
1-[2-[di(propan-2-yl)amino]ethyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111789337
1-tert-butyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111547184
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111406533
tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111406981
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111035845
1-[4-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111405435
1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111789670
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111405835
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019565

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 111789681) is 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCCOC)NCC1CCN(CCOC)CC1.I.
What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is SBIZQOZWDRPDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O3.HI/c1-18-17(19-7-4-11-24-14-13-23-3)20-15-16-5-8-21(9-6-16)10-12-22-2;/h16H,4-15H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide?
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 472.41 g/mol, XLogP of 1.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111789681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).