2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C17H30IN3O2S — CID 111644435

IUPAC2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOCC1CCOCC1)NCCc1cccs1.I
InChIInChI=1S/C17H29N3O2S.HI/c1-18-17(20-9-5-16-4-2-13-23-16)19-8-3-10-22-14-15-6-11-21-12-7-15;/h2,4,13,15H,3,5-12,14H2,1H3,(H2,18,19,20);1H
InChIKeyGTAJJFDEYKQFEC-UHFFFAOYSA-N
MW467.42 g/mol
LogP2.91
Rot. Bonds9

About 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111644435) has the molecular formula C17H30IN3O2S and a molecular weight of 467.42 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111644435
Molecular FormulaC17H30IN3O2S
Molecular Weight467.42 g/mol
Exact Mass467.11
IUPAC Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOCC1CCOCC1)NCCc1cccs1.I
InChIInChI=1S/C17H29N3O2S.HI/c1-18-17(20-9-5-16-4-2-13-23-16)19-8-3-10-22-14-15-6-11-21-12-7-15;/h2,4,13,15H,3,5-12,14H2,1H3,(H2,18,19,20);1H
InChIKeyGTAJJFDEYKQFEC-UHFFFAOYSA-N
XLogP2.91
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 52.91
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

1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111641891
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111643319
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111642363
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644087
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644479
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine
CID 111644452
1-(cyclopropylmethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349588
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642824
1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644827
N-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111647918
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111641861

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111644435) is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCCCOCC1CCOCC1)NCCc1cccs1.I.
What is the InChIKey of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is GTAJJFDEYKQFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S.HI/c1-18-17(20-9-5-16-4-2-13-23-16)19-8-3-10-22-14-15-6-11-21-12-7-15;/h2,4,13,15H,3,5-12,14H2,1H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 467.42 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111644435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).