(2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone

C27H33NO3 — CID 141302893

IUPAC(2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C27H33NO3/c1-2-3-11-25-26(23-10-5-6-12-24(23)31-25)27(29)21-13-15-22(16-14-21)30-20-9-19-28-17-7-4-8-18-28/h5-6,10,12-16H,2-4,7-9,11,17-20H2,1H3
InChIKeyZAELKXPYVKJNRC-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.26
Rot. Bonds10

About (2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone

(2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone (PubChem CID 141302893) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is (2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name(2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
PubChem CID141302893
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name(2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C27H33NO3/c1-2-3-11-25-26(23-10-5-6-12-24(23)31-25)27(29)21-13-15-22(16-14-21)30-20-9-19-28-17-7-4-8-18-28/h5-6,10,12-16H,2-4,7-9,11,17-20H2,1H3
InChIKeyZAELKXPYVKJNRC-UHFFFAOYSA-N
XLogP6.26
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The IUPAC name of (2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone (CID 141302893) is (2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone.
What is the SMILES notation for (2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The canonical SMILES for (2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone is CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of (2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The InChIKey is ZAELKXPYVKJNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c1-2-3-11-25-26(23-10-5-6-12-24(23)31-25)27(29)21-13-15-22(16-14-21)30-20-9-19-28-17-7-4-8-18-28/h5-6,10,12-16H,2-4,7-9,11,17-20H2,1H3.
What are the key properties of (2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
(2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone has a molecular weight of 419.57 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone is sourced from PubChem (CID 141302893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).