1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C18H37IN4S — CID 111530294

IUPAC1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCC(C)CC1)NC1CCC(SC)C1.I
InChIInChI=1S/C18H36N4S.HI/c1-4-19-18(21-16-6-7-17(14-16)23-3)20-10-5-11-22-12-8-15(2)9-13-22;/h15-17H,4-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyYAKMVPLVBPZZQY-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.57
Rot. Bonds7

About 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111530294) has the molecular formula C18H37IN4S and a molecular weight of 468.49 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111530294
Molecular FormulaC18H37IN4S
Molecular Weight468.49 g/mol
Exact Mass468.18
IUPAC Name1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCC(C)CC1)NC1CCC(SC)C1.I
InChIInChI=1S/C18H36N4S.HI/c1-4-19-18(21-16-6-7-17(14-16)23-3)20-10-5-11-22-12-8-15(2)9-13-22;/h15-17H,4-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyYAKMVPLVBPZZQY-UHFFFAOYSA-N
XLogP3.57
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.57
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-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530041
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530688
1-cyclopropyl-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110989230
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529300
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111529295
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317961
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530736
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530391
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136920988
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111528214
1-ethyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530043
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528898

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111530294) is 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CCN/C(=N\CCCN1CCC(C)CC1)NC1CCC(SC)C1.I.
What is the InChIKey of 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is YAKMVPLVBPZZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4S.HI/c1-4-19-18(21-16-6-7-17(14-16)23-3)20-10-5-11-22-12-8-15(2)9-13-22;/h15-17H,4-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 468.49 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111530294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).