2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide

C20H34IN7O — CID 111751746

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN(CCCN/C(=N/Cc1nnc(C)n1C)NCCOC)c1ccccc1.I
InChIInChI=1S/C20H33N7O.HI/c1-5-27(18-10-7-6-8-11-18)14-9-12-21-20(22-13-15-28-4)23-16-19-25-24-17(2)26(19)3;/h6-8,10-11H,5,9,12-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyILYYORBAIBRATI-UHFFFAOYSA-N
MW515.44 g/mol
LogP2.34
Rot. Bonds11

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 111751746) has the molecular formula C20H34IN7O and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID111751746
Molecular FormulaC20H34IN7O
Molecular Weight515.44 g/mol
Exact Mass515.19
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN(CCCN/C(=N/Cc1nnc(C)n1C)NCCOC)c1ccccc1.I
InChIInChI=1S/C20H33N7O.HI/c1-5-27(18-10-7-6-8-11-18)14-9-12-21-20(22-13-15-28-4)23-16-19-25-24-17(2)26(19)3;/h6-8,10-11H,5,9,12-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyILYYORBAIBRATI-UHFFFAOYSA-N
XLogP2.34
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine
CID 110940696
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 110940684
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3,3-diphenylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111541337
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111843309
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111751142
1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942288
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111389860
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135232
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111338972
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390051
1-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(N-methylanilino)propyl]guanidine
CID 111390865
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706652

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide (CID 111751746) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide is CCN(CCCN/C(=N/Cc1nnc(C)n1C)NCCOC)c1ccccc1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is ILYYORBAIBRATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O.HI/c1-5-27(18-10-7-6-8-11-18)14-9-12-21-20(22-13-15-28-4)23-16-19-25-24-17(2)26(19)3;/h6-8,10-11H,5,9,12-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 2.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111751746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).