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

C20H34N4OS — CID 109385084

IUPAC3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCCN(Cc2cccs2)C1)N(C)CC1CCOC1
InChIInChI=1S/C20H34N4OS/c1-3-21-20(23(2)13-18-8-10-25-16-18)22-12-17-6-4-9-24(14-17)15-19-7-5-11-26-19/h5,7,11,17-18H,3-4,6,8-10,12-16H2,1-2H3,(H,21,22)
InChIKeyCFTWQGIUKCUQJN-UHFFFAOYSA-N
MW378.59 g/mol
LogP2.89
Rot. Bonds7

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

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine (PubChem CID 109385084) has the molecular formula C20H34N4OS and a molecular weight of 378.59 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
PubChem CID109385084
Molecular FormulaC20H34N4OS
Molecular Weight378.59 g/mol
Exact Mass378.25
IUPAC Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCCN(Cc2cccs2)C1)N(C)CC1CCOC1
InChIInChI=1S/C20H34N4OS/c1-3-21-20(23(2)13-18-8-10-25-16-18)22-12-17-6-4-9-24(14-17)15-19-7-5-11-26-19/h5,7,11,17-18H,3-4,6,8-10,12-16H2,1-2H3,(H,21,22)
InChIKeyCFTWQGIUKCUQJN-UHFFFAOYSA-N
XLogP2.89
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955429
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-3-yl]methyl]guanidine
CID 111000857
4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide
CID 111960275
3-ethyl-2-[(4-ethylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386185
1-cyclopropyl-1-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 110030642
3-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386731
4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111960274
1-propan-2-yl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084344
methyl 1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253932
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109386916
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385754

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine (CID 109385084) is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine is CCN/C(=N\CC1CCCN(Cc2cccs2)C1)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The InChIKey is CFTWQGIUKCUQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4OS/c1-3-21-20(23(2)13-18-8-10-25-16-18)22-12-17-6-4-9-24(14-17)15-19-7-5-11-26-19/h5,7,11,17-18H,3-4,6,8-10,12-16H2,1-2H3,(H,21,22).
What are the key properties of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine has a molecular weight of 378.59 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine is sourced from PubChem (CID 109385084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).