1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C19H33IN4OS — CID 111702902

IUPAC1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCC(=O)N1CCCCC1C.I
InChIInChI=1S/C19H32N4OS.HI/c1-4-20-19(22-13-15(2)17-9-12-25-14-17)21-10-8-18(24)23-11-6-5-7-16(23)3;/h9,12,14-16H,4-8,10-11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyPITQKRIDKSXDPJ-UHFFFAOYSA-N
MW492.47 g/mol
LogP3.82
Rot. Bonds7

About 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111702902) has the molecular formula C19H33IN4OS and a molecular weight of 492.47 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111702902
Molecular FormulaC19H33IN4OS
Molecular Weight492.47 g/mol
Exact Mass492.14
IUPAC Name1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCC(=O)N1CCCCC1C.I
InChIInChI=1S/C19H32N4OS.HI/c1-4-20-19(22-13-15(2)17-9-12-25-14-17)21-10-8-18(24)23-11-6-5-7-16(23)3;/h9,12,14-16H,4-8,10-11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyPITQKRIDKSXDPJ-UHFFFAOYSA-N
XLogP3.82
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 53.82
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'}

Analyze 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)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

2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703966
propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
CID 111704086
methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703799
2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 110953802
1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine
CID 111702921
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111216024
methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate
CID 111704364
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704596
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111322450
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704359
N-ethyl-N'-(2-thiophen-3-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111770709
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111183112

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111702902) is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccsc1)NCCC(=O)N1CCCCC1C.I.
What is the InChIKey of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is PITQKRIDKSXDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4OS.HI/c1-4-20-19(22-13-15(2)17-9-12-25-14-17)21-10-8-18(24)23-11-6-5-7-16(23)3;/h9,12,14-16H,4-8,10-11,13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 492.47 g/mol, XLogP of 3.82, 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-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111702902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).