1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C16H30IN3OS — CID 111349511

IUPAC1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOCCC(C)C)NCCc1cccs1.I
InChIInChI=1S/C16H29N3OS.HI/c1-4-17-16(18-9-7-15-6-5-13-21-15)19-10-12-20-11-8-14(2)3;/h5-6,13-14H,4,7-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyIZMUTISYVKYPFP-UHFFFAOYSA-N
MW439.41 g/mol
LogP3.53
Rot. Bonds10

About 1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111349511) has the molecular formula C16H30IN3OS and a molecular weight of 439.41 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111349511
Molecular FormulaC16H30IN3OS
Molecular Weight439.41 g/mol
Exact Mass439.12
IUPAC Name1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOCCC(C)C)NCCc1cccs1.I
InChIInChI=1S/C16H29N3OS.HI/c1-4-17-16(18-9-7-15-6-5-13-21-15)19-10-12-20-11-8-14(2)3;/h5-6,13-14H,4,7-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyIZMUTISYVKYPFP-UHFFFAOYSA-N
XLogP3.53
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111766485
1-ethyl-2-(5-methoxypentyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111351434
1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 110925969
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349083
1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192090
1-ethyl-2-(2-sulfamoylethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351289
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111348908
N-[2-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111970991
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349583
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 109420090
1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111796451

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111349511) is 1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCOCCC(C)C)NCCc1cccs1.I.
What is the InChIKey of 1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is IZMUTISYVKYPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS.HI/c1-4-17-16(18-9-7-15-6-5-13-21-15)19-10-12-20-11-8-14(2)3;/h5-6,13-14H,4,7-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 439.41 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111349511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).