2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C14H24IN3O2S — CID 111783436

IUPAC2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOCC1CCCO1)NCc1cccs1.I
InChIInChI=1S/C14H23N3O2S.HI/c1-15-14(17-10-13-5-3-9-20-13)16-6-8-18-11-12-4-2-7-19-12;/h3,5,9,12H,2,4,6-8,10-11H2,1H3,(H2,15,16,17);1H
InChIKeyQNRIXOGCSWYGHL-UHFFFAOYSA-N
MW425.34 g/mol
LogP2.23
Rot. Bonds7

About 2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111783436) has the molecular formula C14H24IN3O2S and a molecular weight of 425.34 g/mol. Its IUPAC name is 2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111783436
Molecular FormulaC14H24IN3O2S
Molecular Weight425.34 g/mol
Exact Mass425.06
IUPAC Name2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOCC1CCCO1)NCc1cccs1.I
InChIInChI=1S/C14H23N3O2S.HI/c1-15-14(17-10-13-5-3-9-20-13)16-6-8-18-11-12-4-2-7-19-12;/h3,5,9,12H,2,4,6-8,10-11H2,1H3,(H2,15,16,17);1H
InChIKeyQNRIXOGCSWYGHL-UHFFFAOYSA-N
XLogP2.23
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 52.23
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-[[(2S)-oxolan-2-yl]methoxy]ethyl]-3-(thiophen-2-ylmethyl)urea
CID 95770393
1-(2-methoxyethyl)-3-[2-(oxolan-2-ylmethoxy)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 75423689
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111581180
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111798001
2-(oxolan-2-ylmethoxy)-N-(thiophen-2-ylmethyl)ethanamine
CID 62572494
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111407240
1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111575540
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257768
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111407533
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111750044
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111216136
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111409396

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111783436) is 2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCOCC1CCCO1)NCc1cccs1.I.
What is the InChIKey of 2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is QNRIXOGCSWYGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S.HI/c1-15-14(17-10-13-5-3-9-20-13)16-6-8-18-11-12-4-2-7-19-12;/h3,5,9,12H,2,4,6-8,10-11H2,1H3,(H2,15,16,17);1H.
What are the key properties of 2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 425.34 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111783436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).