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

C16H29IN6 — CID 136923529

IUPACN'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
SMILESC=CCN/C(=N\CCn1cnnc1CC)N1CCC(C)CC1.I
InChIInChI=1S/C16H28N6.HI/c1-4-8-17-16(21-10-6-14(3)7-11-21)18-9-12-22-13-19-20-15(22)5-2;/h4,13-14H,1,5-12H2,2-3H3,(H,17,18);1H
InChIKeyUFIORAIPEMYZOH-UHFFFAOYSA-N
MW432.35 g/mol
LogP2.32
Rot. Bonds6

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

N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 136923529) has the molecular formula C16H29IN6 and a molecular weight of 432.35 g/mol. Its IUPAC name is N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
PubChem CID136923529
Molecular FormulaC16H29IN6
Molecular Weight432.35 g/mol
Exact Mass432.15
IUPAC NameN'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
SMILESC=CCN/C(=N\CCn1cnnc1CC)N1CCC(C)CC1.I
InChIInChI=1S/C16H28N6.HI/c1-4-8-17-16(21-10-6-14(3)7-11-21)18-9-12-22-13-19-20-15(22)5-2;/h4,13-14H,1,5-12H2,2-3H3,(H,17,18);1H
InChIKeyUFIORAIPEMYZOH-UHFFFAOYSA-N
XLogP2.32
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111512515
4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 136923543
4-(2,3-dimethylphenyl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 136923544
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
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
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
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxy-N'-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111515592
N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446985
1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136923467
1-benzyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine
CID 136924475
N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111493017
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 N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide (CID 136923529) is N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide is C=CCN/C(=N\CCn1cnnc1CC)N1CCC(C)CC1.I.
What is the InChIKey of N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is UFIORAIPEMYZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6.HI/c1-4-8-17-16(21-10-6-14(3)7-11-21)18-9-12-22-13-19-20-15(22)5-2;/h4,13-14H,1,5-12H2,2-3H3,(H,17,18);1H.
What are the key properties of N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide?
N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 136923529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).