1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C22H31IN6 — CID 111499924

IUPAC1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(CC)(CC)c1ccccc1.I
InChIInChI=1S/C22H30N6.HI/c1-4-22(5-2,18-12-8-7-9-13-18)17-25-21(23-6-3)24-16-20-27-26-19-14-10-11-15-28(19)20;/h7-15H,4-6,16-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyQPBTWWBLUGHRLU-UHFFFAOYSA-N
MW506.44 g/mol
LogP4.16
Rot. Bonds8

About 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111499924) has the molecular formula C22H31IN6 and a molecular weight of 506.44 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111499924
Molecular FormulaC22H31IN6
Molecular Weight506.44 g/mol
Exact Mass506.17
IUPAC Name1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(CC)(CC)c1ccccc1.I
InChIInChI=1S/C22H30N6.HI/c1-4-22(5-2,18-12-8-7-9-13-18)17-25-21(23-6-3)24-16-20-27-26-19-14-10-11-15-28(19)20;/h7-15H,4-6,16-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyQPBTWWBLUGHRLU-UHFFFAOYSA-N
XLogP4.16
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(2-methyl-2-phenylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014498
1-ethyl-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015813
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015771
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760194
1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015879
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016144
2-benzyl-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110954265
1-ethyl-3-(1-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110949637
2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111014578
1-ethyl-3-nonyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015917
2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111015688
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014977

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111499924) is 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCC(CC)(CC)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is QPBTWWBLUGHRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6.HI/c1-4-22(5-2,18-12-8-7-9-13-18)17-25-21(23-6-3)24-16-20-27-26-19-14-10-11-15-28(19)20;/h7-15H,4-6,16-17H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 506.44 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111499924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).