2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C21H25IN4O2S — CID 111940974

IUPAC2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OCCOc2ccccc2)nc1)NCc1ccsc1.I
InChIInChI=1S/C21H24N4O2S.HI/c1-22-21(25-15-18-9-12-28-16-18)24-14-17-7-8-20(23-13-17)27-11-10-26-19-5-3-2-4-6-19;/h2-9,12-13,16H,10-11,14-15H2,1H3,(H2,22,24,25);1H
InChIKeyQOOOOUXUYDQXMV-UHFFFAOYSA-N
MW524.43 g/mol
LogP4.08
Rot. Bonds9

About 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111940974) has the molecular formula C21H25IN4O2S and a molecular weight of 524.43 g/mol. Its IUPAC name is 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111940974
Molecular FormulaC21H25IN4O2S
Molecular Weight524.43 g/mol
Exact Mass524.07
IUPAC Name2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OCCOc2ccccc2)nc1)NCc1ccsc1.I
InChIInChI=1S/C21H24N4O2S.HI/c1-22-21(25-15-18-9-12-28-16-18)24-14-17-7-8-20(23-13-17)27-11-10-26-19-5-3-2-4-6-19;/h2-9,12-13,16H,10-11,14-15H2,1H3,(H2,22,24,25);1H
InChIKeyQOOOOUXUYDQXMV-UHFFFAOYSA-N
XLogP4.08
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.43
LogP ≤ 54.08
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-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111266290
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005075
2-methyl-1-(2-phenoxyethyl)-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111834161
2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193681
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109408289
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941245
tert-butyl N-[2-[[N'-methyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885289
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111844188
2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585239
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111277062
1-ethyl-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939306
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968500

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111940974) is 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(OCCOc2ccccc2)nc1)NCc1ccsc1.I.
What is the InChIKey of 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is QOOOOUXUYDQXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S.HI/c1-22-21(25-15-18-9-12-28-16-18)24-14-17-7-8-20(23-13-17)27-11-10-26-19-5-3-2-4-6-19;/h2-9,12-13,16H,10-11,14-15H2,1H3,(H2,22,24,25);1H.
What are the key properties of 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 524.43 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111940974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).