1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide

C21H32IN5 — CID 111342198

IUPAC1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCC(C)c2ccccc2)cn1.I
InChIInChI=1S/C21H31N5.HI/c1-5-26(6-2)20-13-12-18(15-23-20)16-25-21(22-4)24-14-17(3)19-10-8-7-9-11-19;/h7-13,15,17H,5-6,14,16H2,1-4H3,(H2,22,24,25);1H
InChIKeyXYHGGVHZCYNBQB-UHFFFAOYSA-N
MW481.43 g/mol
LogP4.01
Rot. Bonds8

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

1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111342198) has the molecular formula C21H32IN5 and a molecular weight of 481.43 g/mol. Its IUPAC name is 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
PubChem CID111342198
Molecular FormulaC21H32IN5
Molecular Weight481.43 g/mol
Exact Mass481.17
IUPAC Name1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCC(C)c2ccccc2)cn1.I
InChIInChI=1S/C21H31N5.HI/c1-5-26(6-2)20-13-12-18(15-23-20)16-25-21(22-4)24-14-17(3)19-10-8-7-9-11-19;/h7-13,15,17H,5-6,14,16H2,1-4H3,(H2,22,24,25);1H
InChIKeyXYHGGVHZCYNBQB-UHFFFAOYSA-N
XLogP4.01
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 54.01
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-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110952107
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 110953981
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine
CID 110953982
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-methoxyethyl)-2-methylguanidine
CID 110939102
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343248
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine
CID 111343249
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170748
N-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111382651
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267529
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

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide (CID 111342198) is 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide is CCN(CC)c1ccc(CN/C(=N/C)NCC(C)c2ccccc2)cn1.I.
What is the InChIKey of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is XYHGGVHZCYNBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5.HI/c1-5-26(6-2)20-13-12-18(15-23-20)16-25-21(22-4)24-14-17(3)19-10-8-7-9-11-19;/h7-13,15,17H,5-6,14,16H2,1-4H3,(H2,22,24,25);1H.
What are the key properties of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 481.43 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111342198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).