1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C19H38IN7O — CID 111509856

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CCCN1CCOCC1)NC(C)C(C)C.I
InChIInChI=1S/C19H37N7O.HI/c1-5-18-24-22-15-26(18)10-8-21-19(23-17(4)16(2)3)20-7-6-9-25-11-13-27-14-12-25;/h15-17H,5-14H2,1-4H3,(H2,20,21,23);1H
InChIKeyUMTTVHGFCVJQNZ-UHFFFAOYSA-N
MW507.47 g/mol
LogP1.76
Rot. Bonds10

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111509856) has the molecular formula C19H38IN7O and a molecular weight of 507.47 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111509856
Molecular FormulaC19H38IN7O
Molecular Weight507.47 g/mol
Exact Mass507.22
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CCCN1CCOCC1)NC(C)C(C)C.I
InChIInChI=1S/C19H37N7O.HI/c1-5-18-24-22-15-26(18)10-8-21-19(23-17(4)16(2)3)20-7-6-9-25-11-13-27-14-12-25;/h15-17H,5-14H2,1-4H3,(H2,20,21,23);1H
InChIKeyUMTTVHGFCVJQNZ-UHFFFAOYSA-N
XLogP1.76
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[1-(3,4-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111516006
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111517084
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511876
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111514122
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111516924
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxy-N'-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111515592
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[1-(oxolan-2-yl)ethyl]guanidine
CID 111518861
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine
CID 111509869
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111515462
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111518175
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111512650
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide
CID 111510304

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111509856) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCc1nncn1CCN/C(=N\CCCN1CCOCC1)NC(C)C(C)C.I.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is UMTTVHGFCVJQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N7O.HI/c1-5-18-24-22-15-26(18)10-8-21-19(23-17(4)16(2)3)20-7-6-9-25-11-13-27-14-12-25;/h15-17H,5-14H2,1-4H3,(H2,20,21,23);1H.
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 507.47 g/mol, XLogP of 1.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111509856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).