2-[5-(2-aminophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C20H23N7O2 — CID 1428855

IUPAC2-[5-(2-aminophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccccc4N)n3)CC2)cc1
InChIInChI=1S/C20H23N7O2/c1-29-16-8-6-15(7-9-16)25-10-12-26(13-11-25)19(28)14-27-23-20(22-24-27)17-4-2-3-5-18(17)21/h2-9H,10-14,21H2,1H3
InChIKeyKBMZEMFXGFQYSX-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.28
Rot. Bonds5

About 2-[5-(2-aminophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-[5-(2-aminophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 1428855) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[5-(2-aminophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-(2-aminophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID1428855
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name2-[5-(2-aminophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccccc4N)n3)CC2)cc1
InChIInChI=1S/C20H23N7O2/c1-29-16-8-6-15(7-9-16)25-10-12-26(13-11-25)19(28)14-27-23-20(22-24-27)17-4-2-3-5-18(17)21/h2-9H,10-14,21H2,1H3
InChIKeyKBMZEMFXGFQYSX-UHFFFAOYSA-N
XLogP1.28
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[5-(2-aminophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-aminophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[5-(2-aminophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 1428855) is 2-[5-(2-aminophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-(2-aminophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-(2-aminophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccccc4N)n3)CC2)cc1.
What is the InChIKey of 2-[5-(2-aminophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is KBMZEMFXGFQYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-29-16-8-6-15(7-9-16)25-10-12-26(13-11-25)19(28)14-27-23-20(22-24-27)17-4-2-3-5-18(17)21/h2-9H,10-14,21H2,1H3.
What are the key properties of 2-[5-(2-aminophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-[5-(2-aminophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 393.45 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-aminophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 1428855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).