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

C17H30IN3OS — CID 111988778

IUPAC1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCCC1)NCC(C)c1ccsc1.I
InChIInChI=1S/C17H29N3OS.HI/c1-3-18-16(19-11-14(2)15-7-10-22-12-15)20-13-17(21)8-5-4-6-9-17;/h7,10,12,14,21H,3-6,8-9,11,13H2,1-2H3,(H2,18,19,20);1H
InChIKeySDZRAFIRBHEEMQ-UHFFFAOYSA-N
MW451.42 g/mol
LogP3.72
Rot. Bonds6

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

1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111988778) has the molecular formula C17H30IN3OS and a molecular weight of 451.42 g/mol. Its IUPAC name is 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111988778
Molecular FormulaC17H30IN3OS
Molecular Weight451.42 g/mol
Exact Mass451.12
IUPAC Name1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCCC1)NCC(C)c1ccsc1.I
InChIInChI=1S/C17H29N3OS.HI/c1-3-18-16(19-11-14(2)15-7-10-22-12-15)20-13-17(21)8-5-4-6-9-17;/h7,10,12,14,21H,3-6,8-9,11,13H2,1-2H3,(H2,18,19,20);1H
InChIKeySDZRAFIRBHEEMQ-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
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-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111989470
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111987270
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703298
1-[(1-hydroxycyclopentyl)methyl]-3-(2-thiophen-3-ylpropyl)urea
CID 111509669
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702965
1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704654
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703249
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703527
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111990672
2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111988628
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704153

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111988778) is 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC1(O)CCCCC1)NCC(C)c1ccsc1.I.
What is the InChIKey of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is SDZRAFIRBHEEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS.HI/c1-3-18-16(19-11-14(2)15-7-10-22-12-15)20-13-17(21)8-5-4-6-9-17;/h7,10,12,14,21H,3-6,8-9,11,13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 451.42 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111988778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).