2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

C22H25IN4O2 — CID 111071700

IUPAC2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2ccnc(Oc3ccc(C)c(C)c3)c2)c1.I
InChIInChI=1S/C22H24N4O2.HI/c1-15-7-8-20(11-16(15)2)28-21-12-17(9-10-24-21)14-25-22(23)26-18-5-4-6-19(13-18)27-3;/h4-13H,14H2,1-3H3,(H3,23,25,26);1H
InChIKeyBYLBBVDDTLGERE-UHFFFAOYSA-N
MW504.37 g/mol
LogP5.04
Rot. Bonds6

About 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111071700) has the molecular formula C22H25IN4O2 and a molecular weight of 504.37 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111071700
Molecular FormulaC22H25IN4O2
Molecular Weight504.37 g/mol
Exact Mass504.10
IUPAC Name2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2ccnc(Oc3ccc(C)c(C)c3)c2)c1.I
InChIInChI=1S/C22H24N4O2.HI/c1-15-7-8-20(11-16(15)2)28-21-12-17(9-10-24-21)14-25-22(23)26-18-5-4-6-19(13-18)27-3;/h4-13H,14H2,1-3H3,(H3,23,25,26);1H
InChIKeyBYLBBVDDTLGERE-UHFFFAOYSA-N
XLogP5.04
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.37
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methylphenyl)guanidine
CID 111071703
2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111091711
2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111051115
1-(3-methoxyphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050435
1-(3,4-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111041577
1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111051153
1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine
CID 111051154
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111808571
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111808572
2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475
1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine
CID 111091728

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111071700) is 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is COc1cccc(N/C(N)=N/Cc2ccnc(Oc3ccc(C)c(C)c3)c2)c1.I.
What is the InChIKey of 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is BYLBBVDDTLGERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.HI/c1-15-7-8-20(11-16(15)2)28-21-12-17(9-10-24-21)14-25-22(23)26-18-5-4-6-19(13-18)27-3;/h4-13H,14H2,1-3H3,(H3,23,25,26);1H.
What are the key properties of 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 504.37 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111071700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).