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

C19H38IN7 — CID 111698503

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\C)NCC(C(C)C)N1CCC(C)CC1.I
InChIInChI=1S/C19H37N7.HI/c1-6-18-24-23-14-26(18)12-9-21-19(20-5)22-13-17(15(2)3)25-10-7-16(4)8-11-25;/h14-17H,6-13H2,1-5H3,(H2,20,21,22);1H
InChIKeySHRKQFGMMQDWBY-UHFFFAOYSA-N
MW491.47 g/mol
LogP2.38
Rot. Bonds8

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111698503) has the molecular formula C19H38IN7 and a molecular weight of 491.47 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111698503
Molecular FormulaC19H38IN7
Molecular Weight491.47 g/mol
Exact Mass491.22
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\C)NCC(C(C)C)N1CCC(C)CC1.I
InChIInChI=1S/C19H37N7.HI/c1-6-18-24-23-14-26(18)12-9-21-19(20-5)22-13-17(15(2)3)25-10-7-16(4)8-11-25;/h14-17H,6-13H2,1-5H3,(H2,20,21,22);1H
InChIKeySHRKQFGMMQDWBY-UHFFFAOYSA-N
XLogP2.38
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 52.38
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-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111698369
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700759
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111512515
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-propylguanidine
CID 111225783
1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700345
1-(2-cyclohexylethyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700326
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111698984
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine
CID 111698727
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111700685
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111055071
1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111510395
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111701024

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (CID 111698503) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is CCc1nncn1CCN/C(=N\C)NCC(C(C)C)N1CCC(C)CC1.I.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is SHRKQFGMMQDWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N7.HI/c1-6-18-24-23-14-26(18)12-9-21-19(20-5)22-13-17(15(2)3)25-10-7-16(4)8-11-25;/h14-17H,6-13H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 491.47 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111698503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).