1-(3-methoxyphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C17H23IN4O2 — CID 111804523

IUPAC1-(3-methoxyphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ccc(C/N=C(\N)Nc2cccc(OC)c2)cn1.I
InChIInChI=1S/C17H22N4O2.HI/c1-3-9-23-16-8-7-13(11-19-16)12-20-17(18)21-14-5-4-6-15(10-14)22-2;/h4-8,10-11H,3,9,12H2,1-2H3,(H3,18,20,21);1H
InChIKeyPVLNSHBPIGHGBN-UHFFFAOYSA-N
MW442.30 g/mol
LogP3.42
Rot. Bonds7

About 1-(3-methoxyphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-(3-methoxyphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111804523) has the molecular formula C17H23IN4O2 and a molecular weight of 442.30 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111804523
Molecular FormulaC17H23IN4O2
Molecular Weight442.30 g/mol
Exact Mass442.09
IUPAC Name1-(3-methoxyphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ccc(C/N=C(\N)Nc2cccc(OC)c2)cn1.I
InChIInChI=1S/C17H22N4O2.HI/c1-3-9-23-16-8-7-13(11-19-16)12-20-17(18)21-14-5-4-6-15(10-14)22-2;/h4-8,10-11H,3,9,12H2,1-2H3,(H3,18,20,21);1H
InChIKeyPVLNSHBPIGHGBN-UHFFFAOYSA-N
XLogP3.42
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 53.42
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

1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111804461
1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111804462
2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111091794
1-(3,4-dimethylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111804450
1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111061059
1-(3-methoxyphenyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111048806
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111809159
2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111025676
1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111051297
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111052279

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methoxyphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111804523) is 1-(3-methoxyphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCCOc1ccc(C/N=C(\N)Nc2cccc(OC)c2)cn1.I.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is PVLNSHBPIGHGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.HI/c1-3-9-23-16-8-7-13(11-19-16)12-20-17(18)21-14-5-4-6-15(10-14)22-2;/h4-8,10-11H,3,9,12H2,1-2H3,(H3,18,20,21);1H.
What are the key properties of 1-(3-methoxyphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-(3-methoxyphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 442.30 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111804523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).