2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

C19H28IN5 — CID 111048921

IUPAC2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCCN(CC)c1ccc(C/N=C(\N)Nc2cc(C)cc(C)c2)cn1.I
InChIInChI=1S/C19H27N5.HI/c1-5-24(6-2)18-8-7-16(12-21-18)13-22-19(20)23-17-10-14(3)9-15(4)11-17;/h7-12H,5-6,13H2,1-4H3,(H3,20,22,23);1H
InChIKeyPAXFIEOQDPBQTH-UHFFFAOYSA-N
MW453.37 g/mol
LogP4.09
Rot. Bonds6

About 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111048921) has the molecular formula C19H28IN5 and a molecular weight of 453.37 g/mol. Its IUPAC name is 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
PubChem CID111048921
Molecular FormulaC19H28IN5
Molecular Weight453.37 g/mol
Exact Mass453.14
IUPAC Name2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCCN(CC)c1ccc(C/N=C(\N)Nc2cc(C)cc(C)c2)cn1.I
InChIInChI=1S/C19H27N5.HI/c1-5-24(6-2)18-8-7-16(12-21-18)13-22-19(20)23-17-10-14(3)9-15(4)11-17;/h7-12H,5-6,13H2,1-4H3,(H3,20,22,23);1H
InChIKeyPAXFIEOQDPBQTH-UHFFFAOYSA-N
XLogP4.09
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.09
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

2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111048911
2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111022755
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine
CID 111048912
1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111042013
1-(3,5-dimethylphenyl)-2-[(4-ethoxy-3-methylphenyl)methyl]guanidine
CID 111804275
1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide
CID 111859728
1-(3,5-dimethylphenyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 75424535
4-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111048475
1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111047653
1-(3,5-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095707
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111810517
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598404

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (CID 111048921) is 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is CCN(CC)c1ccc(C/N=C(\N)Nc2cc(C)cc(C)c2)cn1.I.
What is the InChIKey of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is PAXFIEOQDPBQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5.HI/c1-5-24(6-2)18-8-7-16(12-21-18)13-22-19(20)23-17-10-14(3)9-15(4)11-17;/h7-12H,5-6,13H2,1-4H3,(H3,20,22,23);1H.
What are the key properties of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111048921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).