4-[(2-chloro-6-fluorophenyl)methyl]-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide

C21H29ClFN7 — CID 136923673

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide
SMILESC=CCN/C(=N\CCn1cnnc1CC)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H29ClFN7/c1-3-8-24-21(25-9-10-30-16-26-27-20(30)4-2)29-13-11-28(12-14-29)15-17-18(22)6-5-7-19(17)23/h3,5-7,16H,1,4,8-15H2,2H3,(H,24,25)
InChIKeyUWYOUXJVPSYMCO-UHFFFAOYSA-N
MW433.96 g/mol
LogP2.58
Rot. Bonds8

About 4-[(2-chloro-6-fluorophenyl)methyl]-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide

4-[(2-chloro-6-fluorophenyl)methyl]-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide (PubChem CID 136923673) has the molecular formula C21H29ClFN7 and a molecular weight of 433.96 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide
PubChem CID136923673
Molecular FormulaC21H29ClFN7
Molecular Weight433.96 g/mol
Exact Mass433.22
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide
SMILESC=CCN/C(=N\CCn1cnnc1CC)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H29ClFN7/c1-3-8-24-21(25-9-10-30-16-26-27-20(30)4-2)29-13-11-28(12-14-29)15-17-18(22)6-5-7-19(17)23/h3,5-7,16H,1,4,8-15H2,2H3,(H,24,25)
InChIKeyUWYOUXJVPSYMCO-UHFFFAOYSA-N
XLogP2.58
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 52.58
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111517063
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-(2,3-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-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 136923543
N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
CID 136923529
N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516586
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide
CID 111493354
4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111361086
N-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111361054
4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111493258
N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111493017
N'-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111546469

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide?
The IUPAC name of 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) is 4-[(2-chloro-6-fluorophenyl)methyl]-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide is C=CCN/C(=N\CCn1cnnc1CC)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide?
The InChIKey is UWYOUXJVPSYMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClFN7/c1-3-8-24-21(25-9-10-30-16-26-27-20(30)4-2)29-13-11-28(12-14-29)15-17-18(22)6-5-7-19(17)23/h3,5-7,16H,1,4,8-15H2,2H3,(H,24,25).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide?
4-[(2-chloro-6-fluorophenyl)methyl]-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide has a molecular weight of 433.96 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide is sourced from PubChem (CID 136923673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).