2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide

C20H31IN6O — CID 136923706

IUPAC2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCn1cnnc1CC)NC(C)c1cc(C)ccc1OC.I
InChIInChI=1S/C20H30N6O.HI/c1-6-10-21-20(22-11-12-26-14-23-25-19(26)7-2)24-16(4)17-13-15(3)8-9-18(17)27-5;/h6,8-9,13-14,16H,1,7,10-12H2,2-5H3,(H2,21,22,24);1H
InChIKeyNFKNPEYVNWGSJR-UHFFFAOYSA-N
MW498.41 g/mol
LogP3.26
Rot. Bonds9

About 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide

2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136923706) has the molecular formula C20H31IN6O and a molecular weight of 498.41 g/mol. Its IUPAC name is 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID136923706
Molecular FormulaC20H31IN6O
Molecular Weight498.41 g/mol
Exact Mass498.16
IUPAC Name2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCn1cnnc1CC)NC(C)c1cc(C)ccc1OC.I
InChIInChI=1S/C20H30N6O.HI/c1-6-10-21-20(22-11-12-26-14-23-25-19(26)7-2)24-16(4)17-13-15(3)8-9-18(17)27-5;/h6,8-9,13-14,16H,1,7,10-12H2,2-5H3,(H2,21,22,24);1H
InChIKeyNFKNPEYVNWGSJR-UHFFFAOYSA-N
XLogP3.26
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.26
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine
CID 136923677
2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(1-naphthalen-2-ylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 136923624
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111512249
1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136923467
2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine
CID 136923687
N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 136923689
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]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111518882
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 111491527
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]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111518883
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111492729

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide (CID 136923706) is 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\CCn1cnnc1CC)NC(C)c1cc(C)ccc1OC.I.
What is the InChIKey of 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is NFKNPEYVNWGSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O.HI/c1-6-10-21-20(22-11-12-26-14-23-25-19(26)7-2)24-16(4)17-13-15(3)8-9-18(17)27-5;/h6,8-9,13-14,16H,1,7,10-12H2,2-5H3,(H2,21,22,24);1H.
What are the key properties of 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136923706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).