1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

C18H37N5 — CID 111057554

IUPAC1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCCN1CC(C)CC(C)C1
InChIInChI=1S/C18H37N5/c1-4-23-10-5-7-17(23)12-21-18(19)20-8-6-9-22-13-15(2)11-16(3)14-22/h15-17H,4-14H2,1-3H3,(H3,19,20,21)
InChIKeyIRMJXFVAMRZJHU-UHFFFAOYSA-N
MW323.53 g/mol
LogP1.74
Rot. Bonds7

About 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111057554) has the molecular formula C18H37N5 and a molecular weight of 323.53 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111057554
Molecular FormulaC18H37N5
Molecular Weight323.53 g/mol
Exact Mass323.30
IUPAC Name1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCCN1CC(C)CC(C)C1
InChIInChI=1S/C18H37N5/c1-4-23-10-5-7-17(23)12-21-18(19)20-8-6-9-22-13-15(2)11-16(3)14-22/h15-17H,4-14H2,1-3H3,(H3,19,20,21)
InChIKeyIRMJXFVAMRZJHU-UHFFFAOYSA-N
XLogP1.74
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.53
LogP ≤ 51.74
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'}

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Related Compounds

2-[(1-ethylpiperidin-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111803463
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063441
1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111057037
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111060114
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111260851
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111059152
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816489
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-propylguanidine
CID 111057510
1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111804851
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085448
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine
CID 111819480
ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111072946

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 111057554) is 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCN1CCCC1C/N=C(\N)NCCCN1CC(C)CC(C)C1.
What is the InChIKey of 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is IRMJXFVAMRZJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5/c1-4-23-10-5-7-17(23)12-21-18(19)20-8-6-9-22-13-15(2)11-16(3)14-22/h15-17H,4-14H2,1-3H3,(H3,19,20,21).
What are the key properties of 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 323.53 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111057554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).