1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide

C14H17IN4 — CID 111023341

IUPAC1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cccnc2)cc1.I
InChIInChI=1S/C14H16N4.HI/c1-11-4-6-13(7-5-11)18-14(15)17-10-12-3-2-8-16-9-12;/h2-9H,10H2,1H3,(H3,15,17,18);1H
InChIKeyZSJMTFRUMQOVQW-UHFFFAOYSA-N
MW368.22 g/mol
LogP2.93
Rot. Bonds3

About 1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide

1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111023341) has the molecular formula C14H17IN4 and a molecular weight of 368.22 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111023341
Molecular FormulaC14H17IN4
Molecular Weight368.22 g/mol
Exact Mass368.05
IUPAC Name1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cccnc2)cc1.I
InChIInChI=1S/C14H16N4.HI/c1-11-4-6-13(7-5-11)18-14(15)17-10-12-3-2-8-16-9-12;/h2-9H,10H2,1H3,(H3,15,17,18);1H
InChIKeyZSJMTFRUMQOVQW-UHFFFAOYSA-N
XLogP2.93
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023354
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111024215
1-(3-phenoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111597443
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111024216
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700
1-(2-methylpropyl)-2-(pyridin-3-ylmethyl)guanidine
CID 62361961
1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111023317
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111055962
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111051065
ethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate
CID 50818196
2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine
CID 111052827
1-phenyl-2-(pyridin-4-ylmethyl)guanidine;hydroiodide
CID 110912451

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111023341) is 1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2cccnc2)cc1.I.
What is the InChIKey of 1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is ZSJMTFRUMQOVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4.HI/c1-11-4-6-13(7-5-11)18-14(15)17-10-12-3-2-8-16-9-12;/h2-9H,10H2,1H3,(H3,15,17,18);1H.
What are the key properties of 1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide?
1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 368.22 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111023341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).