1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C21H35IN6 — CID 111952426

IUPAC1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCCN(C)Cc1ccccc1.I
InChIInChI=1S/C21H34N6.HI/c1-6-22-21(24-15-20-17(2)25-27(5)18(20)3)23-13-10-14-26(4)16-19-11-8-7-9-12-19;/h7-9,11-12H,6,10,13-16H2,1-5H3,(H2,22,23,24);1H
InChIKeyGEWDMSCZLTUFIU-UHFFFAOYSA-N
MW498.46 g/mol
LogP3.23
Rot. Bonds9

About 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111952426) has the molecular formula C21H35IN6 and a molecular weight of 498.46 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111952426
Molecular FormulaC21H35IN6
Molecular Weight498.46 g/mol
Exact Mass498.20
IUPAC Name1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCCN(C)Cc1ccccc1.I
InChIInChI=1S/C21H34N6.HI/c1-6-22-21(24-15-20-17(2)25-27(5)18(20)3)23-13-10-14-26(4)16-19-11-8-7-9-12-19;/h7-9,11-12H,6,10,13-16H2,1-5H3,(H2,22,23,24);1H
InChIKeyGEWDMSCZLTUFIU-UHFFFAOYSA-N
XLogP3.23
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952034
1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951929
1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952035
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951593
1-[4-(diethylamino)butyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952532
1-(3,3-diphenylpropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782932
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
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-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970752
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
4-[[[[3-[benzyl(methyl)amino]propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875088

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111952426) is 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(C)c1C)NCCCN(C)Cc1ccccc1.I.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is GEWDMSCZLTUFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6.HI/c1-6-22-21(24-15-20-17(2)25-27(5)18(20)3)23-13-10-14-26(4)16-19-11-8-7-9-12-19;/h7-9,11-12H,6,10,13-16H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 498.46 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111952426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).