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

C23H36N8O — CID 111493518

IUPAC4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide
SMILESCCc1nncn1CCN/C(=N\CCCN(C)c1ccccc1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C23H36N8O/c1-4-22-27-26-19-31(22)14-12-25-23(30-17-15-29(16-18-30)20(2)32)24-11-8-13-28(3)21-9-6-5-7-10-21/h5-7,9-10,19H,4,8,11-18H2,1-3H3,(H,24,25)
InChIKeyMIKJPBCXTFGEQW-UHFFFAOYSA-N
MW440.60 g/mol
LogP1.48
Rot. Bonds9

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

4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide (PubChem CID 111493518) has the molecular formula C23H36N8O and a molecular weight of 440.60 g/mol. Its IUPAC name is 4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide
PubChem CID111493518
Molecular FormulaC23H36N8O
Molecular Weight440.60 g/mol
Exact Mass440.30
IUPAC Name4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide
SMILESCCc1nncn1CCN/C(=N\CCCN(C)c1ccccc1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C23H36N8O/c1-4-22-27-26-19-31(22)14-12-25-23(30-17-15-29(16-18-30)20(2)32)24-11-8-13-28(3)21-9-6-5-7-10-21/h5-7,9-10,19H,4,8,11-18H2,1-3H3,(H,24,25)
InChIKeyMIKJPBCXTFGEQW-UHFFFAOYSA-N
XLogP1.48
TPSA81.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-ethyl-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide
CID 110962977
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine
CID 111509869
4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 111493520
1-(1,1-dioxothiolan-3-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111510698
4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111493258
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111517486
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide
CID 111493354
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111510529
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine
CID 111512662
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511797
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(3-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
CID 111700066
N'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511791

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide (CID 111493518) is 4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide is CCc1nncn1CCN/C(=N\CCCN(C)c1ccccc1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide?
The InChIKey is MIKJPBCXTFGEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N8O/c1-4-22-27-26-19-31(22)14-12-25-23(30-17-15-29(16-18-30)20(2)32)24-11-8-13-28(3)21-9-6-5-7-10-21/h5-7,9-10,19H,4,8,11-18H2,1-3H3,(H,24,25).
What are the key properties of 4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide?
4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide has a molecular weight of 440.60 g/mol, XLogP of 1.48, 9 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'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111493518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).