1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine

C21H41N5S — CID 111982455

IUPAC1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NC1CCC(SC)C1
InChIInChI=1S/C21H41N5S/c1-4-22-20(24-18-8-9-19(16-18)27-3)23-17-21(10-14-25(2)15-11-21)26-12-6-5-7-13-26/h18-19H,4-17H2,1-3H3,(H2,22,23,24)
InChIKeyIBRNUYSPANNXOT-UHFFFAOYSA-N
MW395.66 g/mol
LogP2.78
Rot. Bonds6

About 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine

1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111982455) has the molecular formula C21H41N5S and a molecular weight of 395.66 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111982455
Molecular FormulaC21H41N5S
Molecular Weight395.66 g/mol
Exact Mass395.31
IUPAC Name1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NC1CCC(SC)C1
InChIInChI=1S/C21H41N5S/c1-4-22-20(24-18-8-9-19(16-18)27-3)23-17-21(10-14-25(2)15-11-21)26-12-6-5-7-13-26/h18-19H,4-17H2,1-3H3,(H2,22,23,24)
InChIKeyIBRNUYSPANNXOT-UHFFFAOYSA-N
XLogP2.78
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.66
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide
CID 111996034
1-ethyl-3-(3-methylcyclohexyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111991542
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111982456
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111990922
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109437162
2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 111991659
2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide
CID 111994955
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111497716
1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111997289
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111529295
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530736
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528736

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111982455) is 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine is CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NC1CCC(SC)C1.
What is the InChIKey of 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is IBRNUYSPANNXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5S/c1-4-22-20(24-18-8-9-19(16-18)27-3)23-17-21(10-14-25(2)15-11-21)26-12-6-5-7-13-26/h18-19H,4-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 395.66 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111982455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).