2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C17H30IN7 — CID 111016386

IUPAC2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN(C)C(C)C)NCc1nnc2ccccn12.I
InChIInChI=1S/C17H29N7.HI/c1-14(2)23(4)11-8-6-10-19-17(18-3)20-13-16-22-21-15-9-5-7-12-24(15)16;/h5,7,9,12,14H,6,8,10-11,13H2,1-4H3,(H2,18,19,20);1H
InChIKeyZZTASHGZNIDGFX-UHFFFAOYSA-N
MW459.38 g/mol
LogP2.13
Rot. Bonds8

About 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111016386) has the molecular formula C17H30IN7 and a molecular weight of 459.38 g/mol. Its IUPAC name is 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111016386
Molecular FormulaC17H30IN7
Molecular Weight459.38 g/mol
Exact Mass459.16
IUPAC Name2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN(C)C(C)C)NCc1nnc2ccccn12.I
InChIInChI=1S/C17H29N7.HI/c1-14(2)23(4)11-8-6-10-19-17(18-3)20-13-16-22-21-15-9-5-7-12-24(15)16;/h5,7,9,12,14H,6,8,10-11,13H2,1-4H3,(H2,18,19,20);1H
InChIKeyZZTASHGZNIDGFX-UHFFFAOYSA-N
XLogP2.13
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 52.13
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

2-methyl-1-nonyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015915
1-(4-ethoxybutyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013968
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015514
2-methyl-1-(3-phenoxypropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015028
2-methyl-1-[2-(N-methylanilino)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016143
1-(4,4-dimethylpentyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111638021
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111653054
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015445
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013834
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111764129
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016564
1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 110954845

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111016386) is 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCCCN(C)C(C)C)NCc1nnc2ccccn12.I.
What is the InChIKey of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is ZZTASHGZNIDGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7.HI/c1-14(2)23(4)11-8-6-10-19-17(18-3)20-13-16-22-21-15-9-5-7-12-24(15)16;/h5,7,9,12,14H,6,8,10-11,13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 459.38 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111016386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).