2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C22H26N6O4 — CID 645863

IUPAC2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccc(OC)c(OC)c4)n3)CC2)cc1
InChIInChI=1S/C22H26N6O4/c1-30-18-7-5-17(6-8-18)26-10-12-27(13-11-26)21(29)15-28-24-22(23-25-28)16-4-9-19(31-2)20(14-16)32-3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyAMGBJHBHJVTXLO-UHFFFAOYSA-N
MW438.49 g/mol
LogP1.71
Rot. Bonds7

About 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 645863) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID645863
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccc(OC)c(OC)c4)n3)CC2)cc1
InChIInChI=1S/C22H26N6O4/c1-30-18-7-5-17(6-8-18)26-10-12-27(13-11-26)21(29)15-28-24-22(23-25-28)16-4-9-19(31-2)20(14-16)32-3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyAMGBJHBHJVTXLO-UHFFFAOYSA-N
XLogP1.71
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 7257545
[2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
CID 8678145
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone
CID 1458013
1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone
CID 5299055
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone
CID 55503043
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[5-(3-methoxyphenyl)tetrazol-2-yl]ethanone
CID 17494005
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7467499
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995439
2-(2,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 18104397
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 6985939
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 3212837

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 645863) is 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccc(OC)c(OC)c4)n3)CC2)cc1.
What is the InChIKey of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is AMGBJHBHJVTXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-30-18-7-5-17(6-8-18)26-10-12-27(13-11-26)21(29)15-28-24-22(23-25-28)16-4-9-19(31-2)20(14-16)32-3/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 438.49 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 645863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).