1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

C19H38IN7 — CID 111698369

IUPAC1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N/C)NCC(C(CC)CC)N1CCCC1.I
InChIInChI=1S/C19H37N7.HI/c1-5-16(6-2)17(25-11-8-9-12-25)14-22-19(20-4)21-10-13-26-15-23-24-18(26)7-3;/h15-17H,5-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyUAVSDQIACNZSAB-UHFFFAOYSA-N
MW491.47 g/mol
LogP2.52
Rot. Bonds10

About 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111698369) has the molecular formula C19H38IN7 and a molecular weight of 491.47 g/mol. Its IUPAC name is 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111698369
Molecular FormulaC19H38IN7
Molecular Weight491.47 g/mol
Exact Mass491.22
IUPAC Name1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N/C)NCC(C(CC)CC)N1CCCC1.I
InChIInChI=1S/C19H37N7.HI/c1-5-16(6-2)17(25-11-8-9-12-25)14-22-19(20-4)21-10-13-26-15-23-24-18(26)7-3;/h15-17H,5-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyUAVSDQIACNZSAB-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
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-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111698503
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111701503
1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111510395
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
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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111701024
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111465836
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511876
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111701656
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111700594
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344772

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111698369) is 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is CCc1nncn1CCN/C(=N/C)NCC(C(CC)CC)N1CCCC1.I.
What is the InChIKey of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is UAVSDQIACNZSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N7.HI/c1-5-16(6-2)17(25-11-8-9-12-25)14-22-19(20-4)21-10-13-26-15-23-24-18(26)7-3;/h15-17H,5-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 491.47 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111698369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).