1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C17H30IN3OS — CID 111985588

IUPAC1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1cccs1)NCC1(O)CCCC1.I
InChIInChI=1S/C17H29N3OS.HI/c1-4-18-15(20-13-17(21)9-5-6-10-17)19-12-16(2,3)14-8-7-11-22-14;/h7-8,11,21H,4-6,9-10,12-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyRAVYQSJSIHQASK-UHFFFAOYSA-N
MW451.42 g/mol
LogP3.50
Rot. Bonds6

About 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111985588) has the molecular formula C17H30IN3OS and a molecular weight of 451.42 g/mol. Its IUPAC name is 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111985588
Molecular FormulaC17H30IN3OS
Molecular Weight451.42 g/mol
Exact Mass451.12
IUPAC Name1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1cccs1)NCC1(O)CCCC1.I
InChIInChI=1S/C17H29N3OS.HI/c1-4-18-15(20-13-17(21)9-5-6-10-17)19-12-16(2,3)14-8-7-11-22-14;/h7-8,11,21H,4-6,9-10,12-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyRAVYQSJSIHQASK-UHFFFAOYSA-N
XLogP3.50
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.50
H-Bond Donors ≤ 53
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

1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111985237
1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111581471
N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111581369
1-ethyl-3-(2-methylcyclopropyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582818
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111581755
1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111582786
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111999404
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111581756
1-(3-ethoxypropyl)-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581135
N-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111581883
N-cyclopentyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide
CID 111582266
N-[3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111581620

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111985588) is 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1cccs1)NCC1(O)CCCC1.I.
What is the InChIKey of 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is RAVYQSJSIHQASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS.HI/c1-4-18-15(20-13-17(21)9-5-6-10-17)19-12-16(2,3)14-8-7-11-22-14;/h7-8,11,21H,4-6,9-10,12-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 451.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111985588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).