1-[4-(5-benzhydryltetrazol-1-yl)butyl]-4-(2-methoxyphenyl)piperazine

C29H34N6O — CID 155513346

IUPAC1-[4-(5-benzhydryltetrazol-1-yl)butyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(CCCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H34N6O/c1-36-27-17-9-8-16-26(27)34-22-20-33(21-23-34)18-10-11-19-35-29(30-31-32-35)28(24-12-4-2-5-13-24)25-14-6-3-7-15-25/h2-9,12-17,28H,10-11,18-23H2,1H3
InChIKeyIPUKOWSQRNYJJD-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.46
Rot. Bonds10

About 1-[4-(5-benzhydryltetrazol-1-yl)butyl]-4-(2-methoxyphenyl)piperazine

1-[4-(5-benzhydryltetrazol-1-yl)butyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 155513346) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-[4-(5-benzhydryltetrazol-1-yl)butyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[4-(5-benzhydryltetrazol-1-yl)butyl]-4-(2-methoxyphenyl)piperazine
PubChem CID155513346
Molecular FormulaC29H34N6O
Molecular Weight482.63 g/mol
Exact Mass482.28
IUPAC Name1-[4-(5-benzhydryltetrazol-1-yl)butyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(CCCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H34N6O/c1-36-27-17-9-8-16-26(27)34-22-20-33(21-23-34)18-10-11-19-35-29(30-31-32-35)28(24-12-4-2-5-13-24)25-14-6-3-7-15-25/h2-9,12-17,28H,10-11,18-23H2,1H3
InChIKeyIPUKOWSQRNYJJD-UHFFFAOYSA-N
XLogP4.46
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-benzhydryltetrazol-1-yl)butyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[4-(5-benzhydryltetrazol-1-yl)butyl]-4-(2-methoxyphenyl)piperazine (CID 155513346) is 1-[4-(5-benzhydryltetrazol-1-yl)butyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[4-(5-benzhydryltetrazol-1-yl)butyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[4-(5-benzhydryltetrazol-1-yl)butyl]-4-(2-methoxyphenyl)piperazine is COc1ccccc1N1CCN(CCCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(5-benzhydryltetrazol-1-yl)butyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is IPUKOWSQRNYJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O/c1-36-27-17-9-8-16-26(27)34-22-20-33(21-23-34)18-10-11-19-35-29(30-31-32-35)28(24-12-4-2-5-13-24)25-14-6-3-7-15-25/h2-9,12-17,28H,10-11,18-23H2,1H3.
What are the key properties of 1-[4-(5-benzhydryltetrazol-1-yl)butyl]-4-(2-methoxyphenyl)piperazine?
1-[4-(5-benzhydryltetrazol-1-yl)butyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 482.63 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-benzhydryltetrazol-1-yl)butyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 155513346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).