1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone

C29H33N3O3 — CID 66826219

IUPAC1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3ccccn3)C(Cc3ccccc3)C2)cc1OC1CCC1
InChIInChI=1S/C29H33N3O3/c1-34-27-14-13-24(20-28(27)35-26-11-7-12-26)31-16-17-32(29(33)19-23-10-5-6-15-30-23)25(21-31)18-22-8-3-2-4-9-22/h2-6,8-10,13-15,20,25-26H,7,11-12,16-19,21H2,1H3
InChIKeyFHYLYKCVFWREAN-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.52
Rot. Bonds8

About 1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone

1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone (PubChem CID 66826219) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
PubChem CID66826219
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3ccccn3)C(Cc3ccccc3)C2)cc1OC1CCC1
InChIInChI=1S/C29H33N3O3/c1-34-27-14-13-24(20-28(27)35-26-11-7-12-26)31-16-17-32(29(33)19-23-10-5-6-15-30-23)25(21-31)18-22-8-3-2-4-9-22/h2-6,8-10,13-15,20,25-26H,7,11-12,16-19,21H2,1H3
InChIKeyFHYLYKCVFWREAN-UHFFFAOYSA-N
XLogP4.52
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone (CID 66826219) is 1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone is COc1ccc(N2CCN(C(=O)Cc3ccccn3)C(Cc3ccccc3)C2)cc1OC1CCC1.
What is the InChIKey of 1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone?
The InChIKey is FHYLYKCVFWREAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-34-27-14-13-24(20-28(27)35-26-11-7-12-26)31-16-17-32(29(33)19-23-10-5-6-15-30-23)25(21-31)18-22-8-3-2-4-9-22/h2-6,8-10,13-15,20,25-26H,7,11-12,16-19,21H2,1H3.
What are the key properties of 1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone?
1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 471.60 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 66826219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).