1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine

C18H34N4OS — CID 109419600

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCCCN(C)C(C)C
InChIInChI=1S/C18H34N4OS/c1-6-19-17(20-11-7-8-12-22(5)15(2)3)21-14-18(4,23)16-10-9-13-24-16/h9-10,13,15,23H,6-8,11-12,14H2,1-5H3,(H2,19,20,21)
InChIKeyOMKJXLCTPWPZPC-UHFFFAOYSA-N
MW354.56 g/mol
LogP2.63
Rot. Bonds10

About 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine (PubChem CID 109419600) has the molecular formula C18H34N4OS and a molecular weight of 354.56 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
PubChem CID109419600
Molecular FormulaC18H34N4OS
Molecular Weight354.56 g/mol
Exact Mass354.25
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCCCN(C)C(C)C
InChIInChI=1S/C18H34N4OS/c1-6-19-17(20-11-7-8-12-22(5)15(2)3)21-14-18(4,23)16-10-9-13-24-16/h9-10,13,15,23H,6-8,11-12,14H2,1-5H3,(H2,19,20,21)
InChIKeyOMKJXLCTPWPZPC-UHFFFAOYSA-N
XLogP2.63
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420228
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419382
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419502
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine
CID 109419542
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-methylsulfonylpropyl)guanidine
CID 109419618
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419846
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109418796
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 109420628
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 109419688
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-phenylpropyl)guanidine
CID 109420424
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420460

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine (CID 109419600) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCCCCN(C)C(C)C.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The InChIKey is OMKJXLCTPWPZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4OS/c1-6-19-17(20-11-7-8-12-22(5)15(2)3)21-14-18(4,23)16-10-9-13-24-16/h9-10,13,15,23H,6-8,11-12,14H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine has a molecular weight of 354.56 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine is sourced from PubChem (CID 109419600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).