1-[(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine

C26H28N6O — CID 3209677

IUPAC1-[(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(c3ccccc3)c3nnnn3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H28N6O/c1-33-24-14-12-23(13-15-24)30-16-18-31(19-17-30)25(22-10-6-3-7-11-22)26-27-28-29-32(26)20-21-8-4-2-5-9-21/h2-15,25H,16-20H2,1H3
InChIKeyAVPPAMCZJVYGQY-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.64
Rot. Bonds7

About 1-[(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine

1-[(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 3209677) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine
PubChem CID3209677
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name1-[(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(c3ccccc3)c3nnnn3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H28N6O/c1-33-24-14-12-23(13-15-24)30-16-18-31(19-17-30)25(22-10-6-3-7-11-22)26-27-28-29-32(26)20-21-8-4-2-5-9-21/h2-15,25H,16-20H2,1H3
InChIKeyAVPPAMCZJVYGQY-UHFFFAOYSA-N
XLogP3.64
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-benzyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine (CID 3209677) is 1-[(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(C(c3ccccc3)c3nnnn3Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is AVPPAMCZJVYGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-33-24-14-12-23(13-15-24)30-16-18-31(19-17-30)25(22-10-6-3-7-11-22)26-27-28-29-32(26)20-21-8-4-2-5-9-21/h2-15,25H,16-20H2,1H3.
What are the key properties of 1-[(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine?
1-[(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 440.55 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 3209677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).