4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide

C22H34IN7 — CID 136923543

IUPAC4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
SMILESC=CCN/C(=N\CCn1cnnc1CC)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C22H33N7.HI/c1-5-10-23-22(24-11-12-29-17-25-26-21(29)6-2)28-15-13-27(14-16-28)20-9-7-8-18(3)19(20)4;/h5,7-9,17H,1,6,10-16H2,2-4H3,(H,23,24);1H
InChIKeyQRLQQRGXEMEDFJ-UHFFFAOYSA-N
MW523.47 g/mol
LogP3.03
Rot. Bonds7

About 4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide

4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 136923543) has the molecular formula C22H34IN7 and a molecular weight of 523.47 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
PubChem CID136923543
Molecular FormulaC22H34IN7
Molecular Weight523.47 g/mol
Exact Mass523.19
IUPAC Name4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
SMILESC=CCN/C(=N\CCn1cnnc1CC)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C22H33N7.HI/c1-5-10-23-22(24-11-12-29-17-25-26-21(29)6-2)28-15-13-27(14-16-28)20-9-7-8-18(3)19(20)4;/h5,7-9,17H,1,6,10-16H2,2-4H3,(H,23,24);1H
InChIKeyQRLQQRGXEMEDFJ-UHFFFAOYSA-N
XLogP3.03
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 136923544
4-(2,3-dimethylphenyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111513105
N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
CID 136923529
4-[(2-chloro-6-fluorophenyl)methyl]-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 136923673
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
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111510529
N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516586
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511797
N'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511791
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111510877
N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111238120
methyl 3-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate
CID 111238541

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide (CID 136923543) is 4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide is C=CCN/C(=N\CCn1cnnc1CC)N1CCN(c2cccc(C)c2C)CC1.I.
What is the InChIKey of 4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is QRLQQRGXEMEDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7.HI/c1-5-10-23-22(24-11-12-29-17-25-26-21(29)6-2)28-15-13-27(14-16-28)20-9-7-8-18(3)19(20)4;/h5,7-9,17H,1,6,10-16H2,2-4H3,(H,23,24);1H.
What are the key properties of 4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide?
4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 523.47 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 136923543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).