1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

C19H34N4S — CID 111000861

IUPAC1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(Cc2cccs2)CC1)NC(C)C(C)C
InChIInChI=1S/C19H34N4S/c1-5-20-19(22-16(4)15(2)3)21-13-17-8-10-23(11-9-17)14-18-7-6-12-24-18/h6-7,12,15-17H,5,8-11,13-14H2,1-4H3,(H2,20,21,22)
InChIKeyAHTRHFKTEUXMDR-UHFFFAOYSA-N
MW350.58 g/mol
LogP3.56
Rot. Bonds7

About 1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111000861) 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-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
PubChem CID111000861
Molecular FormulaC19H34N4S
Molecular Weight350.58 g/mol
Exact Mass350.25
IUPAC Name1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(Cc2cccs2)CC1)NC(C)C(C)C
InChIInChI=1S/C19H34N4S/c1-5-20-19(22-16(4)15(2)3)21-13-17-8-10-23(11-9-17)14-18-7-6-12-24-18/h6-7,12,15-17H,5,8-11,13-14H2,1-4H3,(H2,20,21,22)
InChIKeyAHTRHFKTEUXMDR-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-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111000857
1-butyl-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111149651
2-(cyclopropylmethyl)-1-ethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111869881
1-(3-ethoxypropyl)-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111223339
1-ethyl-3-propan-2-yl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111124522
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111416137
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111405557
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111405556
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111623436
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111279340
N-ethyl-3-(methoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736932
2-methyl-1-propan-2-yl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111125522

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (CID 111000861) is 1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine is CCN/C(=N\CC1CCN(Cc2cccs2)CC1)NC(C)C(C)C.
What is the InChIKey of 1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is AHTRHFKTEUXMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4S/c1-5-20-19(22-16(4)15(2)3)21-13-17-8-10-23(11-9-17)14-18-7-6-12-24-18/h6-7,12,15-17H,5,8-11,13-14H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-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-4-yl]methyl]guanidine is sourced from PubChem (CID 111000861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).