1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine

C19H34N4S — CID 111000857

IUPAC1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCCN(Cc2cccs2)C1)NC(C)C(C)C
InChIInChI=1S/C19H34N4S/c1-5-20-19(22-16(4)15(2)3)21-12-17-8-6-10-23(13-17)14-18-9-7-11-24-18/h7,9,11,15-17H,5-6,8,10,12-14H2,1-4H3,(H2,20,21,22)
InChIKeyNICSBZYAJOYNQK-UHFFFAOYSA-N
MW350.58 g/mol
LogP3.56
Rot. Bonds7

About 1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine

1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine (PubChem CID 111000857) has the molecular formula C19H34N4S and a molecular weight of 350.58 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
PubChem CID111000857
Molecular FormulaC19H34N4S
Molecular Weight350.58 g/mol
Exact Mass350.25
IUPAC Name1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCCN(Cc2cccs2)C1)NC(C)C(C)C
InChIInChI=1S/C19H34N4S/c1-5-20-19(22-16(4)15(2)3)21-12-17-8-6-10-23(13-17)14-18-9-7-11-24-18/h7,9,11,15-17H,5-6,8,10,12-14H2,1-4H3,(H2,20,21,22)
InChIKeyNICSBZYAJOYNQK-UHFFFAOYSA-N
XLogP3.56
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.58
LogP ≤ 53.56
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-propan-2-yl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111124522
1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111000861
N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955429
1-propan-2-yl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084344
1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111178615
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111368530
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111193236
2-benzyl-1-ethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 110952686
4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide
CID 111960275
4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111960274
1-butan-2-yl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 110943681
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 109385084

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine (CID 111000857) is 1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine is CCN/C(=N\CC1CCCN(Cc2cccs2)C1)NC(C)C(C)C.
What is the InChIKey of 1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The InChIKey is NICSBZYAJOYNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4S/c1-5-20-19(22-16(4)15(2)3)21-12-17-8-6-10-23(13-17)14-18-9-7-11-24-18/h7,9,11,15-17H,5-6,8,10,12-14H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine has a molecular weight of 350.58 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111000857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).