3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C21H26IN5O2S — CID 109422975

IUPAC3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Oc2ccc(OC)cc2)nc1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C21H25N5O2S.HI/c1-15-25-17(14-29-15)13-26(3)21(22-2)24-12-16-5-10-20(23-11-16)28-19-8-6-18(27-4)7-9-19;/h5-11,14H,12-13H2,1-4H3,(H,22,24);1H
InChIKeyQDPNCBLRSGJWLW-UHFFFAOYSA-N
MW539.44 g/mol
LogP4.47
Rot. Bonds7

About 3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109422975) has the molecular formula C21H26IN5O2S and a molecular weight of 539.44 g/mol. Its IUPAC name is 3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109422975
Molecular FormulaC21H26IN5O2S
Molecular Weight539.44 g/mol
Exact Mass539.09
IUPAC Name3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Oc2ccc(OC)cc2)nc1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C21H25N5O2S.HI/c1-15-25-17(14-29-15)13-26(3)21(22-2)24-12-16-5-10-20(23-11-16)28-19-8-6-18(27-4)7-9-19;/h5-11,14H,12-13H2,1-4H3,(H,22,24);1H
InChIKeyQDPNCBLRSGJWLW-UHFFFAOYSA-N
XLogP4.47
TPSA71.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425149
3-[(6-methoxynaphthalen-2-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423968
3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420864
3-[3-(4-methoxyphenoxy)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424644
3-[(4-chlorophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420970
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109423419
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109420925
3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423429
3-[[4-(2-methoxyethylamino)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420991
3-[(4-ethoxy-3-fluorophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423880
1,2-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422167
3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423929

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109422975) is 3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(Oc2ccc(OC)cc2)nc1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is QDPNCBLRSGJWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S.HI/c1-15-25-17(14-29-15)13-26(3)21(22-2)24-12-16-5-10-20(23-11-16)28-19-8-6-18(27-4)7-9-19;/h5-11,14H,12-13H2,1-4H3,(H,22,24);1H.
What are the key properties of 3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 539.44 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109422975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).