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

C19H38IN7 — CID 111700472

IUPAC2-[(1-butylpiperidin-2-yl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCCCN1CCCCC1C/N=C(\NCC)NCCn1cnnc1CC.I
InChIInChI=1S/C19H37N7.HI/c1-4-7-12-25-13-9-8-10-17(25)15-22-19(20-6-3)21-11-14-26-16-23-24-18(26)5-2;/h16-17H,4-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyGMFKAFLGERVXHP-UHFFFAOYSA-N
MW491.47 g/mol
LogP2.67
Rot. Bonds10

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

2-[(1-butylpiperidin-2-yl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111700472) has the molecular formula C19H38IN7 and a molecular weight of 491.47 g/mol. Its IUPAC name is 2-[(1-butylpiperidin-2-yl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-butylpiperidin-2-yl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111700472
Molecular FormulaC19H38IN7
Molecular Weight491.47 g/mol
Exact Mass491.22
IUPAC Name2-[(1-butylpiperidin-2-yl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCCCN1CCCCC1C/N=C(\NCC)NCCn1cnnc1CC.I
InChIInChI=1S/C19H37N7.HI/c1-4-7-12-25-13-9-8-10-17(25)15-22-19(20-6-3)21-11-14-26-16-23-24-18(26)5-2;/h16-17H,4-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyGMFKAFLGERVXHP-UHFFFAOYSA-N
XLogP2.67
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
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-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111518004
tert-butyl 2-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]piperidine-1-carboxylate
CID 111700485
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methoxyethyl)guanidine
CID 111491824
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111699110
1-ethyl-2-[(4-ethylcyclohexyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699061
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methylcyclohexyl)methyl]guanidine
CID 111700513
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111515556
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111699384
1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111699719
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111513650
2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701356
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700137

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butylpiperidin-2-yl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(1-butylpiperidin-2-yl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide (CID 111700472) is 2-[(1-butylpiperidin-2-yl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-butylpiperidin-2-yl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(1-butylpiperidin-2-yl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide is CCCCN1CCCCC1C/N=C(\NCC)NCCn1cnnc1CC.I.
What is the InChIKey of 2-[(1-butylpiperidin-2-yl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is GMFKAFLGERVXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N7.HI/c1-4-7-12-25-13-9-8-10-17(25)15-22-19(20-6-3)21-11-14-26-16-23-24-18(26)5-2;/h16-17H,4-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[(1-butylpiperidin-2-yl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
2-[(1-butylpiperidin-2-yl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 491.47 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butylpiperidin-2-yl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111700472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).