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

C18H33IN4O2S — CID 111966172

IUPAC1-(3-ethoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCC(c1cccs1)N1CCOC(C)C1.I
InChIInChI=1S/C18H32N4O2S.HI/c1-4-23-10-6-8-20-18(19-3)21-13-16(17-7-5-12-25-17)22-9-11-24-15(2)14-22;/h5,7,12,15-16H,4,6,8-11,13-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyYOOAURVTPWTBOC-UHFFFAOYSA-N
MW496.46 g/mol
LogP2.72
Rot. Bonds9

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

1-(3-ethoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide (PubChem CID 111966172) has the molecular formula C18H33IN4O2S and a molecular weight of 496.46 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
PubChem CID111966172
Molecular FormulaC18H33IN4O2S
Molecular Weight496.46 g/mol
Exact Mass496.14
IUPAC Name1-(3-ethoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCC(c1cccs1)N1CCOC(C)C1.I
InChIInChI=1S/C18H32N4O2S.HI/c1-4-23-10-6-8-20-18(19-3)21-13-16(17-7-5-12-25-17)22-9-11-24-15(2)14-22;/h5,7,12,15-16H,4,6,8-11,13-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyYOOAURVTPWTBOC-UHFFFAOYSA-N
XLogP2.72
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 111965941
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111966428
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-(2-methylsulfanylethyl)guanidine
CID 111966339
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 111966191
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111966061
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283598
1-(2-butoxyethyl)-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284104
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 110975506
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111283614
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406424
1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111966252
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012715

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide (CID 111966172) is 1-(3-ethoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide is CCOCCCN/C(=N\C)NCC(c1cccs1)N1CCOC(C)C1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
The InChIKey is YOOAURVTPWTBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S.HI/c1-4-23-10-6-8-20-18(19-3)21-13-16(17-7-5-12-25-17)22-9-11-24-15(2)14-22;/h5,7,12,15-16H,4,6,8-11,13-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide has a molecular weight of 496.46 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111966172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).