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

C22H27N7O2 — CID 1373940

IUPAC2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccc(N(C)C)cc4)n3)CC2)cc1
InChIInChI=1S/C22H27N7O2/c1-26(2)18-6-4-17(5-7-18)22-23-25-29(24-22)16-21(30)28-14-12-27(13-15-28)19-8-10-20(31-3)11-9-19/h4-11H,12-16H2,1-3H3
InChIKeySLDWCDHKIGVMNJ-UHFFFAOYSA-N
MW421.51 g/mol
LogP1.76
Rot. Bonds6

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

2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 1373940) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID1373940
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccc(N(C)C)cc4)n3)CC2)cc1
InChIInChI=1S/C22H27N7O2/c1-26(2)18-6-4-17(5-7-18)22-23-25-29(24-22)16-21(30)28-14-12-27(13-15-28)19-8-10-20(31-3)11-9-19/h4-11H,12-16H2,1-3H3
InChIKeySLDWCDHKIGVMNJ-UHFFFAOYSA-N
XLogP1.76
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 1373940) is 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccc(N(C)C)cc4)n3)CC2)cc1.
What is the InChIKey of 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is SLDWCDHKIGVMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-26(2)18-6-4-17(5-7-18)22-23-25-29(24-22)16-21(30)28-14-12-27(13-15-28)19-8-10-20(31-3)11-9-19/h4-11H,12-16H2,1-3H3.
What are the key properties of 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 421.51 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 1373940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).