2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C21H44IN5 — CID 111318771

IUPAC2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CC(C)CC(C)C1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C21H43N5.HI/c1-6-22-21(24-20-8-12-26(13-9-20)17(2)3)23-10-7-11-25-15-18(4)14-19(5)16-25;/h17-20H,6-16H2,1-5H3,(H2,22,23,24);1H
InChIKeySAWFTJGDJDBQKB-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.40
Rot. Bonds7

About 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111318771) has the molecular formula C21H44IN5 and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111318771
Molecular FormulaC21H44IN5
Molecular Weight493.52 g/mol
Exact Mass493.26
IUPAC Name2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CC(C)CC(C)C1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C21H43N5.HI/c1-6-22-21(24-20-8-12-26(13-9-20)17(2)3)23-10-7-11-25-15-18(4)14-19(5)16-25;/h17-20H,6-16H2,1-5H3,(H2,22,23,24);1H
InChIKeySAWFTJGDJDBQKB-UHFFFAOYSA-N
XLogP3.40
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.40
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-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317961
1-cyclopropyl-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110989230
1-ethyl-2-[3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318459
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-propylguanidine
CID 111318542
ethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327684
1-cyclopropyl-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide
CID 110989368
2-[3-(diethylamino)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318884
2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111962905
1-ethyl-2-(2-ethylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318278
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318315
1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316870
2-(2-ethoxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318357

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111318771) is 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\CCCN1CC(C)CC(C)C1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is SAWFTJGDJDBQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5.HI/c1-6-22-21(24-20-8-12-26(13-9-20)17(2)3)23-10-7-11-25-15-18(4)14-19(5)16-25;/h17-20H,6-16H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 493.52 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111318771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).