1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine

C16H28N4S — CID 111257259

IUPAC1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCCN1CCC(C)CC1
InChIInChI=1S/C16H28N4S/c1-3-17-16(19-13-15-5-4-12-21-15)18-8-11-20-9-6-14(2)7-10-20/h4-5,12,14H,3,6-11,13H2,1-2H3,(H2,17,18,19)
InChIKeyQQFVSHRNGYLIOJ-UHFFFAOYSA-N
MW308.49 g/mol
LogP2.54
Rot. Bonds6

About 1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine

1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111257259) has the molecular formula C16H28N4S and a molecular weight of 308.49 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111257259
Molecular FormulaC16H28N4S
Molecular Weight308.49 g/mol
Exact Mass308.20
IUPAC Name1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCCN1CCC(C)CC1
InChIInChI=1S/C16H28N4S/c1-3-17-16(19-13-15-5-4-12-21-15)18-8-11-20-9-6-14(2)7-10-20/h4-5,12,14H,3,6-11,13H2,1-2H3,(H2,17,18,19)
InChIKeyQQFVSHRNGYLIOJ-UHFFFAOYSA-N
XLogP2.54
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258880
1-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349647
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258655
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109419447
1-[4-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111257796
1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259772
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111259085
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111416137
N-ethyl-4-methyl-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 111209931
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111535531
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111258407

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine (CID 111257259) is 1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccs1)NCCN1CCC(C)CC1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is QQFVSHRNGYLIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-3-17-16(19-13-15-5-4-12-21-15)18-8-11-20-9-6-14(2)7-10-20/h4-5,12,14H,3,6-11,13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 308.49 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111257259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).