1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C19H28IN5 — CID 110952107

IUPAC1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCc2ccccc2)cn1.I
InChIInChI=1S/C19H27N5.HI/c1-4-24(5-2)18-12-11-17(14-21-18)15-23-19(20-3)22-13-16-9-7-6-8-10-16;/h6-12,14H,4-5,13,15H2,1-3H3,(H2,20,22,23);1H
InChIKeyLCWOSIONRMQSNJ-UHFFFAOYSA-N
MW453.37 g/mol
LogP3.41
Rot. Bonds7

About 1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 110952107) has the molecular formula C19H28IN5 and a molecular weight of 453.37 g/mol. Its IUPAC name is 1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID110952107
Molecular FormulaC19H28IN5
Molecular Weight453.37 g/mol
Exact Mass453.14
IUPAC Name1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCc2ccccc2)cn1.I
InChIInChI=1S/C19H27N5.HI/c1-4-24(5-2)18-12-11-17(14-21-18)15-23-19(20-3)22-13-16-9-7-6-8-10-16;/h6-12,14H,4-5,13,15H2,1-3H3,(H2,20,22,23);1H
InChIKeyLCWOSIONRMQSNJ-UHFFFAOYSA-N
XLogP3.41
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.41
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-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342198
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267529
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939102
N-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111382651
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170748
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111692427
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 111270358
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109469624
tert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885063
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278828
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591941
tert-butyl N-[3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887139

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 110952107) is 1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is CCN(CC)c1ccc(CN/C(=N/C)NCc2ccccc2)cn1.I.
What is the InChIKey of 1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is LCWOSIONRMQSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5.HI/c1-4-24(5-2)18-12-11-17(14-21-18)15-23-19(20-3)22-13-16-9-7-6-8-10-16;/h6-12,14H,4-5,13,15H2,1-3H3,(H2,20,22,23);1H.
What are the key properties of 1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110952107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).