4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide

C22H33N7O2 — CID 111493520

IUPAC4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide
SMILESCCc1nncn1CCN/C(=N\CCc1ccc(OC)cc1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C22H33N7O2/c1-4-21-26-25-17-29(21)12-11-24-22(28-15-13-27(14-16-28)18(2)30)23-10-9-19-5-7-20(31-3)8-6-19/h5-8,17H,4,9-16H2,1-3H3,(H,23,24)
InChIKeyIKLSIVLWDWZBCN-UHFFFAOYSA-N
MW427.55 g/mol
LogP1.20
Rot. Bonds8

About 4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide

4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide (PubChem CID 111493520) has the molecular formula C22H33N7O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide
PubChem CID111493520
Molecular FormulaC22H33N7O2
Molecular Weight427.55 g/mol
Exact Mass427.27
IUPAC Name4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide
SMILESCCc1nncn1CCN/C(=N\CCc1ccc(OC)cc1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C22H33N7O2/c1-4-21-26-25-17-29(21)12-11-24-22(28-15-13-27(14-16-28)18(2)30)23-10-9-19-5-7-20(31-3)8-6-19/h5-8,17H,4,9-16H2,1-3H3,(H,23,24)
InChIKeyIKLSIVLWDWZBCN-UHFFFAOYSA-N
XLogP1.20
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide 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

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111492940
1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111492000
4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide
CID 111493518
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide
CID 111493354
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111700218
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111514468
methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate
CID 111700341
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511735
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111510529
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495407
2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111701183
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-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide (CID 111493520) is 4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide is CCc1nncn1CCN/C(=N\CCc1ccc(OC)cc1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide?
The InChIKey is IKLSIVLWDWZBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O2/c1-4-21-26-25-17-29(21)12-11-24-22(28-15-13-27(14-16-28)18(2)30)23-10-9-19-5-7-20(31-3)8-6-19/h5-8,17H,4,9-16H2,1-3H3,(H,23,24).
What are the key properties of 4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide?
4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide has a molecular weight of 427.55 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111493520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).