2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide

C16H22IN5 — CID 111055962

IUPAC2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cccnc2N(C)C)cc1.I
InChIInChI=1S/C16H21N5.HI/c1-12-6-8-14(9-7-12)20-16(17)19-11-13-5-4-10-18-15(13)21(2)3;/h4-10H,11H2,1-3H3,(H3,17,19,20);1H
InChIKeyAOWLEDYXNLRIQJ-UHFFFAOYSA-N
MW411.29 g/mol
LogP3.00
Rot. Bonds4

About 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide (PubChem CID 111055962) has the molecular formula C16H22IN5 and a molecular weight of 411.29 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
PubChem CID111055962
Molecular FormulaC16H22IN5
Molecular Weight411.29 g/mol
Exact Mass411.09
IUPAC Name2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cccnc2N(C)C)cc1.I
InChIInChI=1S/C16H21N5.HI/c1-12-6-8-14(9-7-12)20-16(17)19-11-13-5-4-10-18-15(13)21(2)3;/h4-10H,11H2,1-3H3,(H3,17,19,20);1H
InChIKeyAOWLEDYXNLRIQJ-UHFFFAOYSA-N
XLogP3.00
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-butan-2-ylphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine
CID 111055937
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111055971
2-[(2-ethylphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111817684
1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059534
1-(2,5-diethoxyphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111055998
1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111023341
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine
CID 111055975
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111621923
1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111070711
1-(4-ethylphenyl)-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111050638
1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111064745
2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111083416

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide (CID 111055962) is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2cccnc2N(C)C)cc1.I.
What is the InChIKey of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The InChIKey is AOWLEDYXNLRIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5.HI/c1-12-6-8-14(9-7-12)20-16(17)19-11-13-5-4-10-18-15(13)21(2)3;/h4-10H,11H2,1-3H3,(H3,17,19,20);1H.
What are the key properties of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide has a molecular weight of 411.29 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111055962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).