1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

C18H40IN5O2 — CID 111406892

IUPAC1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCC(C(C)C)N1CCN(C)CC1.I
InChIInChI=1S/C18H39N5O2.HI/c1-16(2)17(23-10-8-22(4)9-11-23)15-21-18(19-3)20-7-6-12-25-14-13-24-5;/h16-17H,6-15H2,1-5H3,(H2,19,20,21);1H
InChIKeyLJKAGAYRJNSJLT-UHFFFAOYSA-N
MW485.46 g/mol
LogP1.09
Rot. Bonds11

About 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111406892) has the molecular formula C18H40IN5O2 and a molecular weight of 485.46 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111406892
Molecular FormulaC18H40IN5O2
Molecular Weight485.46 g/mol
Exact Mass485.22
IUPAC Name1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCC(C(C)C)N1CCN(C)CC1.I
InChIInChI=1S/C18H39N5O2.HI/c1-16(2)17(23-10-8-22(4)9-11-23)15-21-18(19-3)20-7-6-12-25-14-13-24-5;/h16-17H,6-15H2,1-5H3,(H2,19,20,21);1H
InChIKeyLJKAGAYRJNSJLT-UHFFFAOYSA-N
XLogP1.09
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 51.09
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-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111240398
1-(3-cyclopentylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111946772
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626104
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403823
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111393154
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111393155
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472562
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111944840
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111693784
1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111891371
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111392989
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111789681

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111406892) is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is C/N=C(\NCCCOCCOC)NCC(C(C)C)N1CCN(C)CC1.I.
What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is LJKAGAYRJNSJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5O2.HI/c1-16(2)17(23-10-8-22(4)9-11-23)15-21-18(19-3)20-7-6-12-25-14-13-24-5;/h16-17H,6-15H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 485.46 g/mol, XLogP of 1.09, 11 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]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111406892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).