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

C19H32IN7 — CID 111013754

IUPAC1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCCN(C)C1CCCCC1.I
InChIInChI=1S/C19H31N7.HI/c1-3-20-19(21-12-14-25(2)16-9-5-4-6-10-16)22-15-18-24-23-17-11-7-8-13-26(17)18;/h7-8,11,13,16H,3-6,9-10,12,14-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyLAXFSHMTFOHKOJ-UHFFFAOYSA-N
MW485.42 g/mol
LogP2.67
Rot. Bonds7

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

1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111013754) has the molecular formula C19H32IN7 and a molecular weight of 485.42 g/mol. Its IUPAC name is 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111013754
Molecular FormulaC19H32IN7
Molecular Weight485.42 g/mol
Exact Mass485.18
IUPAC Name1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCCN(C)C1CCCCC1.I
InChIInChI=1S/C19H31N7.HI/c1-3-20-19(21-12-14-25(2)16-9-5-4-6-10-16)22-15-18-24-23-17-11-7-8-13-26(17)18;/h7-8,11,13,16H,3-6,9-10,12,14-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyLAXFSHMTFOHKOJ-UHFFFAOYSA-N
XLogP2.67
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-cyclohexylethyl)-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014525
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015828
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016144
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-[2-(azepan-1-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013751
1-(3-cyclopentyloxypropyl)-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014655
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-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013752
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016066
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014608
1-ethyl-3-nonyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015917
1-ethyl-3-(2-naphthalen-1-ylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014011

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111013754) is 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCCN(C)C1CCCCC1.I.
What is the InChIKey of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is LAXFSHMTFOHKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7.HI/c1-3-20-19(21-12-14-25(2)16-9-5-4-6-10-16)22-15-18-24-23-17-11-7-8-13-26(17)18;/h7-8,11,13,16H,3-6,9-10,12,14-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 485.42 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111013754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).