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

C19H37IN8 — CID 111989554

IUPAC1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCC1(N2CCCCC2)CCN(C)CC1.I
InChIInChI=1S/C19H36N8.HI/c1-4-20-18(21-14-17-23-16-24-26(17)3)22-15-19(8-12-25(2)13-9-19)27-10-6-5-7-11-27;/h16H,4-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyCVKDCMQBVOSYLM-UHFFFAOYSA-N
MW504.47 g/mol
LogP1.44
Rot. Bonds6

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

1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111989554) has the molecular formula C19H37IN8 and a molecular weight of 504.47 g/mol. Its IUPAC name is 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111989554
Molecular FormulaC19H37IN8
Molecular Weight504.47 g/mol
Exact Mass504.22
IUPAC Name1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCC1(N2CCCCC2)CCN(C)CC1.I
InChIInChI=1S/C19H36N8.HI/c1-4-20-18(21-14-17-23-16-24-26(17)3)22-15-19(8-12-25(2)13-9-19)27-10-6-5-7-11-27;/h16H,4-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyCVKDCMQBVOSYLM-UHFFFAOYSA-N
XLogP1.44
TPSA73.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111989561
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111497245
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497552
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111999726
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111990509
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292654
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109468810
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497423
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111497660
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292655
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 109468811
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707897

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111989554) is 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncnn1C)NCC1(N2CCCCC2)CCN(C)CC1.I.
What is the InChIKey of 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is CVKDCMQBVOSYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N8.HI/c1-4-20-18(21-14-17-23-16-24-26(17)3)22-15-19(8-12-25(2)13-9-19)27-10-6-5-7-11-27;/h16H,4-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 504.47 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111989554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).