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

C17H32IN7O — CID 111510304

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CC(C)N1CCOCC1)NCCn1cnnc1CC.I
InChIInChI=1S/C17H31N7O.HI/c1-4-6-18-17(19-7-8-24-14-21-22-16(24)5-2)20-13-15(3)23-9-11-25-12-10-23;/h4,14-15H,1,5-13H2,2-3H3,(H2,18,19,20);1H
InChIKeyMPDXERRGZZSRLX-UHFFFAOYSA-N
MW477.40 g/mol
LogP0.90
Rot. Bonds9

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111510304) has the molecular formula C17H32IN7O and a molecular weight of 477.40 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide
PubChem CID111510304
Molecular FormulaC17H32IN7O
Molecular Weight477.40 g/mol
Exact Mass477.17
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CC(C)N1CCOCC1)NCCn1cnnc1CC.I
InChIInChI=1S/C17H31N7O.HI/c1-4-6-18-17(19-7-8-24-14-21-22-16(24)5-2)20-13-15(3)23-9-11-25-12-10-23;/h4,14-15H,1,5-13H2,2-3H3,(H2,18,19,20);1H
InChIKeyMPDXERRGZZSRLX-UHFFFAOYSA-N
XLogP0.90
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 50.90
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111699653
2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111510314
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine
CID 111514508
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111492729
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 111495001
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111512249
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
2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine
CID 111548647
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenylpropyl)-3-prop-2-enylguanidine;hydroiodide
CID 136923523
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495217
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-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-enylguanidine
CID 136923661

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide (CID 111510304) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\CC(C)N1CCOCC1)NCCn1cnnc1CC.I.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is MPDXERRGZZSRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O.HI/c1-4-6-18-17(19-7-8-24-14-21-22-16(24)5-2)20-13-15(3)23-9-11-25-12-10-23;/h4,14-15H,1,5-13H2,2-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 477.40 g/mol, XLogP of 0.90, 9 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]-2-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111510304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).