4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide

C25H31N7O — CID 110962481

IUPAC4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1-c1ccc(Cn2cncn2)cc1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C25H31N7O/c1-3-27-25(31-14-12-30(13-15-31)20(2)33)28-16-23-6-4-5-7-24(23)22-10-8-21(9-11-22)17-32-19-26-18-29-32/h4-11,18-19H,3,12-17H2,1-2H3,(H,27,28)
InChIKeyZXWIJXJQQWSETM-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.62
Rot. Bonds6

About 4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide

4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 110962481) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide
PubChem CID110962481
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1-c1ccc(Cn2cncn2)cc1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C25H31N7O/c1-3-27-25(31-14-12-30(13-15-31)20(2)33)28-16-23-6-4-5-7-24(23)22-10-8-21(9-11-22)17-32-19-26-18-29-32/h4-11,18-19H,3,12-17H2,1-2H3,(H,27,28)
InChIKeyZXWIJXJQQWSETM-UHFFFAOYSA-N
XLogP2.62
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.62
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'}

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Related Compounds

1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081558
1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111081513
4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963854
1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081550
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
N-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide
CID 47071885
1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081526
N-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111148945
4-acetyl-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962434
4-acetyl-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963798
N-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111133537
1-(2-pyridin-2-ylethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111081543

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide (CID 110962481) is 4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1ccccc1-c1ccc(Cn2cncn2)cc1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is ZXWIJXJQQWSETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c1-3-27-25(31-14-12-30(13-15-31)20(2)33)28-16-23-6-4-5-7-24(23)22-10-8-21(9-11-22)17-32-19-26-18-29-32/h4-11,18-19H,3,12-17H2,1-2H3,(H,27,28).
What are the key properties of 4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide?
4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 445.57 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 110962481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).