1-[(1,5-diphenylpyrrol-2-yl)methyl]-4-(2-methoxyphenyl)piperazine

C28H29N3O — CID 14198554

IUPAC1-[(1,5-diphenylpyrrol-2-yl)methyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(Cc2ccc(-c3ccccc3)n2-c2ccccc2)CC1
InChIInChI=1S/C28H29N3O/c1-32-28-15-9-8-14-27(28)30-20-18-29(19-21-30)22-25-16-17-26(23-10-4-2-5-11-23)31(25)24-12-6-3-7-13-24/h2-17H,18-22H2,1H3
InChIKeyRQSSEWYSSIWKJW-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.48
Rot. Bonds6

About 1-[(1,5-diphenylpyrrol-2-yl)methyl]-4-(2-methoxyphenyl)piperazine

1-[(1,5-diphenylpyrrol-2-yl)methyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 14198554) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[(1,5-diphenylpyrrol-2-yl)methyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(1,5-diphenylpyrrol-2-yl)methyl]-4-(2-methoxyphenyl)piperazine
PubChem CID14198554
Molecular FormulaC28H29N3O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name1-[(1,5-diphenylpyrrol-2-yl)methyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(Cc2ccc(-c3ccccc3)n2-c2ccccc2)CC1
InChIInChI=1S/C28H29N3O/c1-32-28-15-9-8-14-27(28)30-20-18-29(19-21-30)22-25-16-17-26(23-10-4-2-5-11-23)31(25)24-12-6-3-7-13-24/h2-17H,18-22H2,1H3
InChIKeyRQSSEWYSSIWKJW-UHFFFAOYSA-N
XLogP5.48
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-diphenylpyrrol-2-yl)methyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[(1,5-diphenylpyrrol-2-yl)methyl]-4-(2-methoxyphenyl)piperazine (CID 14198554) is 1-[(1,5-diphenylpyrrol-2-yl)methyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(1,5-diphenylpyrrol-2-yl)methyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(1,5-diphenylpyrrol-2-yl)methyl]-4-(2-methoxyphenyl)piperazine is COc1ccccc1N1CCN(Cc2ccc(-c3ccccc3)n2-c2ccccc2)CC1.
What is the InChIKey of 1-[(1,5-diphenylpyrrol-2-yl)methyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is RQSSEWYSSIWKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O/c1-32-28-15-9-8-14-27(28)30-20-18-29(19-21-30)22-25-16-17-26(23-10-4-2-5-11-23)31(25)24-12-6-3-7-13-24/h2-17H,18-22H2,1H3.
What are the key properties of 1-[(1,5-diphenylpyrrol-2-yl)methyl]-4-(2-methoxyphenyl)piperazine?
1-[(1,5-diphenylpyrrol-2-yl)methyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 423.56 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-diphenylpyrrol-2-yl)methyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 14198554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).