[3-[[4-(1-benzofuran-6-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone

C25H29N3O2 — CID 10692539

IUPAC[3-[[4-(1-benzofuran-6-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(CN2CCN(c3ccc4ccoc4c3)CC2)c1)N1CCCCC1
InChIInChI=1S/C25H29N3O2/c29-25(28-10-2-1-3-11-28)22-6-4-5-20(17-22)19-26-12-14-27(15-13-26)23-8-7-21-9-16-30-24(21)18-23/h4-9,16-18H,1-3,10-15,19H2
InChIKeyQTWVKTIFVJAWQC-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.38
Rot. Bonds4

About [3-[[4-(1-benzofuran-6-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone

[3-[[4-(1-benzofuran-6-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 10692539) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is [3-[[4-(1-benzofuran-6-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[[4-(1-benzofuran-6-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
PubChem CID10692539
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name[3-[[4-(1-benzofuran-6-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(CN2CCN(c3ccc4ccoc4c3)CC2)c1)N1CCCCC1
InChIInChI=1S/C25H29N3O2/c29-25(28-10-2-1-3-11-28)22-6-4-5-20(17-22)19-26-12-14-27(15-13-26)23-8-7-21-9-16-30-24(21)18-23/h4-9,16-18H,1-3,10-15,19H2
InChIKeyQTWVKTIFVJAWQC-UHFFFAOYSA-N
XLogP4.38
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(1-benzofuran-6-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[[4-(1-benzofuran-6-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone (CID 10692539) is [3-[[4-(1-benzofuran-6-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[[4-(1-benzofuran-6-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[[4-(1-benzofuran-6-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone is O=C(c1cccc(CN2CCN(c3ccc4ccoc4c3)CC2)c1)N1CCCCC1.
What is the InChIKey of [3-[[4-(1-benzofuran-6-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is QTWVKTIFVJAWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c29-25(28-10-2-1-3-11-28)22-6-4-5-20(17-22)19-26-12-14-27(15-13-26)23-8-7-21-9-16-30-24(21)18-23/h4-9,16-18H,1-3,10-15,19H2.
What are the key properties of [3-[[4-(1-benzofuran-6-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
[3-[[4-(1-benzofuran-6-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 403.53 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(1-benzofuran-6-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 10692539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).