2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

C18H38IN5 — CID 111060114

IUPAC2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCCCN1CCCCC1C.I
InChIInChI=1S/C18H37N5.HI/c1-3-22-14-8-10-17(22)15-21-18(19)20-11-5-7-13-23-12-6-4-9-16(23)2;/h16-17H,3-15H2,1-2H3,(H3,19,20,21);1H
InChIKeyGRUIMUAUSBVXHT-UHFFFAOYSA-N
MW451.44 g/mol
LogP2.65
Rot. Bonds8

About 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111060114) has the molecular formula C18H38IN5 and a molecular weight of 451.44 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111060114
Molecular FormulaC18H38IN5
Molecular Weight451.44 g/mol
Exact Mass451.22
IUPAC Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCCCN1CCCCC1C.I
InChIInChI=1S/C18H37N5.HI/c1-3-22-14-8-10-17(22)15-21-18(19)20-11-5-7-13-23-12-6-4-9-16(23)2;/h16-17H,3-15H2,1-2H3,(H3,19,20,21);1H
InChIKeyGRUIMUAUSBVXHT-UHFFFAOYSA-N
XLogP2.65
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-(2-methylpiperidin-1-yl)butyl]-2-propylguanidine;hydroiodide
CID 111060060
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816489
1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111057037
2-[(1-ethylpiperidin-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111803463
ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111072946
2-[(1-butylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide
CID 111086488
1-butyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111032905
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111057554
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085448
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063441
1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111085782
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-hydroxyphenyl)propyl]guanidine;hydroiodide
CID 111816065

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (CID 111060114) is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is CCN1CCCC1C/N=C(\N)NCCCCN1CCCCC1C.I.
What is the InChIKey of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is GRUIMUAUSBVXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5.HI/c1-3-22-14-8-10-17(22)15-21-18(19)20-11-5-7-13-23-12-6-4-9-16(23)2;/h16-17H,3-15H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 451.44 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111060114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).