1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

C18H39IN4O2 — CID 111405980

IUPAC1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCCCN1CCCCC1CN/C(=N/C)NCCCOCCOC.I
InChIInChI=1S/C18H38N4O2.HI/c1-4-5-11-22-12-7-6-9-17(22)16-21-18(19-2)20-10-8-13-24-15-14-23-3;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyYCALINBUADDRNP-UHFFFAOYSA-N
MW470.44 g/mol
LogP2.48
Rot. Bonds12

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

1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111405980) has the molecular formula C18H39IN4O2 and a molecular weight of 470.44 g/mol. Its IUPAC name is 1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111405980
Molecular FormulaC18H39IN4O2
Molecular Weight470.44 g/mol
Exact Mass470.21
IUPAC Name1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCCCN1CCCCC1CN/C(=N/C)NCCCOCCOC.I
InChIInChI=1S/C18H38N4O2.HI/c1-4-5-11-22-12-7-6-9-17(22)16-21-18(19-2)20-10-8-13-24-15-14-23-3;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyYCALINBUADDRNP-UHFFFAOYSA-N
XLogP2.48
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 52.48
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-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111694141
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111263043
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-(3-butoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111239764
1-[(1-butylpiperidin-2-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606782
1-[(1-butylpiperidin-2-yl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110934796
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371247
1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150615
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111406533
1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962008

Frequently Asked Questions

What is the IUPAC name of 1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111405980) is 1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is CCCCN1CCCCC1CN/C(=N/C)NCCCOCCOC.I.
What is the InChIKey of 1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is YCALINBUADDRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O2.HI/c1-4-5-11-22-12-7-6-9-17(22)16-21-18(19-2)20-10-8-13-24-15-14-23-3;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 470.44 g/mol, XLogP of 2.48, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111405980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).