1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C16H34IN7 — CID 111706598

IUPAC1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN(CCC)CCCN/C(=N/Cc1ncnn1C)NCC.I
InChIInChI=1S/C16H33N7.HI/c1-5-10-23(11-6-2)12-8-9-18-16(17-7-3)19-13-15-20-14-21-22(15)4;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyWKAVGFLIGRVCAA-UHFFFAOYSA-N
MW451.40 g/mol
LogP2.00
Rot. Bonds11

About 1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111706598) has the molecular formula C16H34IN7 and a molecular weight of 451.40 g/mol. Its IUPAC name is 1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111706598
Molecular FormulaC16H34IN7
Molecular Weight451.40 g/mol
Exact Mass451.19
IUPAC Name1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN(CCC)CCCN/C(=N/Cc1ncnn1C)NCC.I
InChIInChI=1S/C16H33N7.HI/c1-5-10-23(11-6-2)12-8-9-18-16(17-7-3)19-13-15-20-14-21-22(15)4;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyWKAVGFLIGRVCAA-UHFFFAOYSA-N
XLogP2.00
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(diethylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707559
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708423
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706231
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111707909
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706652
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705260
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111705169
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705788
N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111705280
1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705765
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111988819
1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705881

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111706598) is 1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCCN(CCC)CCCN/C(=N/Cc1ncnn1C)NCC.I.
What is the InChIKey of 1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is WKAVGFLIGRVCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N7.HI/c1-5-10-23(11-6-2)12-8-9-18-16(17-7-3)19-13-15-20-14-21-22(15)4;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 451.40 g/mol, XLogP of 2.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111706598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).