1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine

C25H28N6O3 — CID 652718

IUPAC1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(c3ccccc3OC)c3nnnn3Cc3ccco3)CC2)cc1
InChIInChI=1S/C25H28N6O3/c1-32-20-11-9-19(10-12-20)29-13-15-30(16-14-29)24(22-7-3-4-8-23(22)33-2)25-26-27-28-31(25)18-21-6-5-17-34-21/h3-12,17,24H,13-16,18H2,1-2H3
InChIKeyACQAMJXRSMIQLI-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.24
Rot. Bonds8

About 1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine

1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 652718) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
PubChem CID652718
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(c3ccccc3OC)c3nnnn3Cc3ccco3)CC2)cc1
InChIInChI=1S/C25H28N6O3/c1-32-20-11-9-19(10-12-20)29-13-15-30(16-14-29)24(22-7-3-4-8-23(22)33-2)25-26-27-28-31(25)18-21-6-5-17-34-21/h3-12,17,24H,13-16,18H2,1-2H3
InChIKeyACQAMJXRSMIQLI-UHFFFAOYSA-N
XLogP3.24
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine (CID 652718) is 1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(C(c3ccccc3OC)c3nnnn3Cc3ccco3)CC2)cc1.
What is the InChIKey of 1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is ACQAMJXRSMIQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-32-20-11-9-19(10-12-20)29-13-15-30(16-14-29)24(22-7-3-4-8-23(22)33-2)25-26-27-28-31(25)18-21-6-5-17-34-21/h3-12,17,24H,13-16,18H2,1-2H3.
What are the key properties of 1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine?
1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 460.54 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 652718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).