1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide

C18H33IN4S — CID 111178615

IUPAC1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCC1CCCN(Cc2cccs2)C1.I
InChIInChI=1S/C18H32N4S.HI/c1-4-19-18(20-11-15(2)3)21-12-16-7-5-9-22(13-16)14-17-8-6-10-23-17;/h6,8,10,15-16H,4-5,7,9,11-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyRZTNIWVFPATRCH-UHFFFAOYSA-N
MW464.46 g/mol
LogP3.79
Rot. Bonds7

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

1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111178615) has the molecular formula C18H33IN4S and a molecular weight of 464.46 g/mol. Its IUPAC name is 1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111178615
Molecular FormulaC18H33IN4S
Molecular Weight464.46 g/mol
Exact Mass464.15
IUPAC Name1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCC1CCCN(Cc2cccs2)C1.I
InChIInChI=1S/C18H32N4S.HI/c1-4-19-18(20-11-15(2)3)21-12-16-7-5-9-22(13-16)14-17-8-6-10-23-17;/h6,8,10,15-16H,4-5,7,9,11-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyRZTNIWVFPATRCH-UHFFFAOYSA-N
XLogP3.79
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 53.79
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-ethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 110952686
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111893704
1-ethyl-3-propan-2-yl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111124522
1-butan-2-yl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 110943681
1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111000857
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-[(1-propan-2-ylpiperidin-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257810
2-methyl-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 110948251
2-methyl-1-prop-2-ynyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 119149145
(2S)-2-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pentanamide
CID 95318380
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111718091
2-(cyclopropylmethyl)-1-ethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111869881

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide (CID 111178615) is 1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)C)NCC1CCCN(Cc2cccs2)C1.I.
What is the InChIKey of 1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is RZTNIWVFPATRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4S.HI/c1-4-19-18(20-11-15(2)3)21-12-16-7-5-9-22(13-16)14-17-8-6-10-23-17;/h6,8,10,15-16H,4-5,7,9,11-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 464.46 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111178615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).