1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C20H30IN5 — CID 110970752

IUPAC1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCCN(C)Cc1ccccc1.I
InChIInChI=1S/C20H29N5.HI/c1-3-21-20(24-16-19-12-7-8-13-22-19)23-14-9-15-25(2)17-18-10-5-4-6-11-18;/h4-8,10-13H,3,9,14-17H2,1-2H3,(H2,21,23,24);1H
InChIKeyNAFNUARILYZKPZ-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.28
Rot. Bonds9

About 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110970752) has the molecular formula C20H30IN5 and a molecular weight of 467.40 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110970752
Molecular FormulaC20H30IN5
Molecular Weight467.40 g/mol
Exact Mass467.15
IUPAC Name1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCCN(C)Cc1ccccc1.I
InChIInChI=1S/C20H29N5.HI/c1-3-21-20(24-16-19-12-7-8-13-22-19)23-14-9-15-25(2)17-18-10-5-4-6-11-18;/h4-8,10-13H,3,9,14-17H2,1-2H3,(H2,21,23,24);1H
InChIKeyNAFNUARILYZKPZ-UHFFFAOYSA-N
XLogP3.28
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-3-[4-(N-methylanilino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110967658
1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971402
4-[[[[3-[benzyl(methyl)amino]propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875088
1-[2-(diethylamino)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969393
1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547410
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111534448
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016066
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952426
1-[3-[benzyl(methyl)amino]propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429317
1-[2-[benzyl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956430
1-ethyl-3-(5-methoxypentyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968659

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110970752) is 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NCCCN(C)Cc1ccccc1.I.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is NAFNUARILYZKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5.HI/c1-3-21-20(24-16-19-12-7-8-13-22-19)23-14-9-15-25(2)17-18-10-5-4-6-11-18;/h4-8,10-13H,3,9,14-17H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110970752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).