1-ethyl-3-(3-methylbutyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide

C19H35IN4OS — CID 111965952

IUPAC1-ethyl-3-(3-methylbutyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N1CCOC(C)C1)NCCC(C)C.I
InChIInChI=1S/C19H34N4OS.HI/c1-5-20-19(21-9-8-15(2)3)22-13-17(18-7-6-12-25-18)23-10-11-24-16(4)14-23;/h6-7,12,15-17H,5,8-11,13-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyRVMJAKQMMCHEPG-UHFFFAOYSA-N
MW494.49 g/mol
LogP3.73
Rot. Bonds8

About 1-ethyl-3-(3-methylbutyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide

1-ethyl-3-(3-methylbutyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide (PubChem CID 111965952) has the molecular formula C19H35IN4OS and a molecular weight of 494.49 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
PubChem CID111965952
Molecular FormulaC19H35IN4OS
Molecular Weight494.49 g/mol
Exact Mass494.16
IUPAC Name1-ethyl-3-(3-methylbutyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N1CCOC(C)C1)NCCC(C)C.I
InChIInChI=1S/C19H34N4OS.HI/c1-5-20-19(21-9-8-15(2)3)22-13-17(18-7-6-12-25-18)23-10-11-24-16(4)14-23;/h6-7,12,15-17H,5,8-11,13-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyRVMJAKQMMCHEPG-UHFFFAOYSA-N
XLogP3.73
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyethyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111965892
1-cyclopentyl-3-ethyl-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111965976
1-ethyl-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-prop-2-enylguanidine
CID 111965961
1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111966252
1-butan-2-yl-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 111722041
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 109419508
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 111997263
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283627
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111246993
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284536
1,3-diethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110924782
methyl 3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111284666

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide (CID 111965952) is 1-ethyl-3-(3-methylbutyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylbutyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylbutyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCOC(C)C1)NCCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(3-methylbutyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
The InChIKey is RVMJAKQMMCHEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4OS.HI/c1-5-20-19(21-9-8-15(2)3)22-13-17(18-7-6-12-25-18)23-10-11-24-16(4)14-23;/h6-7,12,15-17H,5,8-11,13-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(3-methylbutyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
1-ethyl-3-(3-methylbutyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide has a molecular weight of 494.49 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutyl)-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111965952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).