(4-pyridin-4-ylpiperazin-1-yl)-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone

C21H23N3O2 — CID 24790313

IUPAC(4-pyridin-4-ylpiperazin-1-yl)-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2c(C)c(C(=O)N3CCN(c4ccncc4)CC3)oc2c1C
InChIInChI=1S/C21H23N3O2/c1-14-4-5-18-16(3)20(26-19(18)15(14)2)21(25)24-12-10-23(11-13-24)17-6-8-22-9-7-17/h4-9H,10-13H2,1-3H3
InChIKeyKEABGQGSDUPMFG-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.72
Rot. Bonds2

About (4-pyridin-4-ylpiperazin-1-yl)-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone

(4-pyridin-4-ylpiperazin-1-yl)-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone (PubChem CID 24790313) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (4-pyridin-4-ylpiperazin-1-yl)-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name(4-pyridin-4-ylpiperazin-1-yl)-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone
PubChem CID24790313
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(4-pyridin-4-ylpiperazin-1-yl)-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2c(C)c(C(=O)N3CCN(c4ccncc4)CC3)oc2c1C
InChIInChI=1S/C21H23N3O2/c1-14-4-5-18-16(3)20(26-19(18)15(14)2)21(25)24-12-10-23(11-13-24)17-6-8-22-9-7-17/h4-9H,10-13H2,1-3H3
InChIKeyKEABGQGSDUPMFG-UHFFFAOYSA-N
XLogP3.72
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-pyridin-4-ylpiperazin-1-yl)-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone?
The IUPAC name of (4-pyridin-4-ylpiperazin-1-yl)-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone (CID 24790313) is (4-pyridin-4-ylpiperazin-1-yl)-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for (4-pyridin-4-ylpiperazin-1-yl)-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for (4-pyridin-4-ylpiperazin-1-yl)-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone is Cc1ccc2c(C)c(C(=O)N3CCN(c4ccncc4)CC3)oc2c1C.
What is the InChIKey of (4-pyridin-4-ylpiperazin-1-yl)-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone?
The InChIKey is KEABGQGSDUPMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14-4-5-18-16(3)20(26-19(18)15(14)2)21(25)24-12-10-23(11-13-24)17-6-8-22-9-7-17/h4-9H,10-13H2,1-3H3.
What are the key properties of (4-pyridin-4-ylpiperazin-1-yl)-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone?
(4-pyridin-4-ylpiperazin-1-yl)-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone has a molecular weight of 349.43 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-4-ylpiperazin-1-yl)-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 24790313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).