1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C22H37IN6S — CID 111784957

IUPAC1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCC(c1cccs1)N1CCC(C)CC1.I
InChIInChI=1S/C22H36N6S.HI/c1-6-23-22(24-14-19-17(3)26-27(5)18(19)4)25-15-20(21-8-7-13-29-21)28-11-9-16(2)10-12-28;/h7-8,13,16,20H,6,9-12,14-15H2,1-5H3,(H2,23,24,25);1H
InChIKeyJGJCEOVAJNYWBT-UHFFFAOYSA-N
MW544.55 g/mol
LogP4.24
Rot. Bonds7

About 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111784957) has the molecular formula C22H37IN6S and a molecular weight of 544.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111784957
Molecular FormulaC22H37IN6S
Molecular Weight544.55 g/mol
Exact Mass544.18
IUPAC Name1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCC(c1cccs1)N1CCC(C)CC1.I
InChIInChI=1S/C22H36N6S.HI/c1-6-23-22(24-14-19-17(3)26-27(5)18(19)4)25-15-20(21-8-7-13-29-21)28-11-9-16(2)10-12-28;/h7-8,13,16,20H,6,9-12,14-15H2,1-5H3,(H2,23,24,25);1H
InChIKeyJGJCEOVAJNYWBT-UHFFFAOYSA-N
XLogP4.24
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.55
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111323230
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011624
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323593
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111323182
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111838174
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323577
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111965701
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111323606
N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide
CID 111323291
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011974
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111784183

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111784957) is 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(C)c1C)NCC(c1cccs1)N1CCC(C)CC1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is JGJCEOVAJNYWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6S.HI/c1-6-23-22(24-14-19-17(3)26-27(5)18(19)4)25-15-20(21-8-7-13-29-21)28-11-9-16(2)10-12-28;/h7-8,13,16,20H,6,9-12,14-15H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 544.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111784957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).