2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide

C16H31IN4OS — CID 111224286

IUPAC2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N(C)C)NCCCOCC.I
InChIInChI=1S/C16H30N4OS.HI/c1-5-17-16(18-10-8-11-21-6-2)19-13-14(20(3)4)15-9-7-12-22-15;/h7,9,12,14H,5-6,8,10-11,13H2,1-4H3,(H2,17,18,19);1H
InChIKeyUKBLXXIYVLUREF-UHFFFAOYSA-N
MW454.42 g/mol
LogP2.95
Rot. Bonds10

About 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide

2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide (PubChem CID 111224286) has the molecular formula C16H31IN4OS and a molecular weight of 454.42 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
PubChem CID111224286
Molecular FormulaC16H31IN4OS
Molecular Weight454.42 g/mol
Exact Mass454.13
IUPAC Name2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N(C)C)NCCCOCC.I
InChIInChI=1S/C16H30N4OS.HI/c1-5-17-16(18-10-8-11-21-6-2)19-13-14(20(3)4)15-9-7-12-22-15;/h7,9,12,14H,5-6,8,10-11,13H2,1-4H3,(H2,17,18,19);1H
InChIKeyUKBLXXIYVLUREF-UHFFFAOYSA-N
XLogP2.95
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647288
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110981906
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127090
1-(4-ethoxybutyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283697
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-prop-2-enylguanidine
CID 110981907
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180888
1-(3-ethoxypropyl)-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581135
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946090
1-(3-ethoxypropyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine
CID 111222703
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012717
1-(3-ethoxypropyl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111224544
1-ethyl-2-(thiophen-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111258524

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide (CID 111224286) is 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N(C)C)NCCCOCC.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The InChIKey is UKBLXXIYVLUREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4OS.HI/c1-5-17-16(18-10-8-11-21-6-2)19-13-14(20(3)4)15-9-7-12-22-15;/h7,9,12,14H,5-6,8,10-11,13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide has a molecular weight of 454.42 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111224286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).