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

C18H30IN7 — CID 111706652

IUPAC1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCCCN(CC)c1ccccc1.I
InChIInChI=1S/C18H29N7.HI/c1-4-19-18(21-14-17-22-15-23-24(17)3)20-12-9-13-25(5-2)16-10-7-6-8-11-16;/h6-8,10-11,15H,4-5,9,12-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyCFVDGNPALMWRLT-UHFFFAOYSA-N
MW471.39 g/mol
LogP2.40
Rot. Bonds9

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

1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111706652) has the molecular formula C18H30IN7 and a molecular weight of 471.39 g/mol. Its IUPAC name is 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111706652
Molecular FormulaC18H30IN7
Molecular Weight471.39 g/mol
Exact Mass471.16
IUPAC Name1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCCCN(CC)c1ccccc1.I
InChIInChI=1S/C18H29N7.HI/c1-4-19-18(21-14-17-22-15-23-24(17)3)20-12-9-13-25(5-2)16-10-7-6-8-11-16;/h6-8,10-11,15H,4-5,9,12-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyCFVDGNPALMWRLT-UHFFFAOYSA-N
XLogP2.40
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 52.40
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-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390051
1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706598
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708423
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111389860
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111708386
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111390064
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111602121
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-[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-pyrazol-1-ylpropyl)guanidine
CID 111705169
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-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111706652) is 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncnn1C)NCCCN(CC)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is CFVDGNPALMWRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7.HI/c1-4-19-18(21-14-17-22-15-23-24(17)3)20-12-9-13-25(5-2)16-10-7-6-8-11-16;/h6-8,10-11,15H,4-5,9,12-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 471.39 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111706652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).