1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine

C17H36N4S — CID 111530743

IUPAC1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CCCCN(C)C(C)C)NC1CCC(SC)C1
InChIInChI=1S/C17H36N4S/c1-6-18-17(20-15-9-10-16(13-15)22-5)19-11-7-8-12-21(4)14(2)3/h14-16H,6-13H2,1-5H3,(H2,18,19,20)
InChIKeyTXUUFIJNYYSTNX-UHFFFAOYSA-N
MW328.57 g/mol
LogP2.95
Rot. Bonds9

About 1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine

1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111530743) has the molecular formula C17H36N4S and a molecular weight of 328.57 g/mol. Its IUPAC name is 1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111530743
Molecular FormulaC17H36N4S
Molecular Weight328.57 g/mol
Exact Mass328.27
IUPAC Name1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CCCCN(C)C(C)C)NC1CCC(SC)C1
InChIInChI=1S/C17H36N4S/c1-6-18-17(20-15-9-10-16(13-15)22-5)19-11-7-8-12-21(4)14(2)3/h14-16H,6-13H2,1-5H3,(H2,18,19,20)
InChIKeyTXUUFIJNYYSTNX-UHFFFAOYSA-N
XLogP2.95
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.57
LogP ≤ 52.95
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

1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530430
1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529897
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111529295
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528898
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine
CID 111529771
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529300
ethyl 4-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327522
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528613
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529979
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530294
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530688
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529212

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111530743) is 1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine is CCN/C(=N\CCCCN(C)C(C)C)NC1CCC(SC)C1.
What is the InChIKey of 1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is TXUUFIJNYYSTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4S/c1-6-18-17(20-15-9-10-16(13-15)22-5)19-11-7-8-12-21(4)14(2)3/h14-16H,6-13H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 328.57 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111530743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).