[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone

C22H25N3O2 — CID 24817440

IUPAC[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2c(C)c(C(=O)N3CCN(Cc4ccccn4)CC3)oc2c1C
InChIInChI=1S/C22H25N3O2/c1-15-7-8-19-17(3)21(27-20(19)16(15)2)22(26)25-12-10-24(11-13-25)14-18-6-4-5-9-23-18/h4-9H,10-14H2,1-3H3
InChIKeyVLCDCLDPRRNTQW-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.71
Rot. Bonds3

About [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone

[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone (PubChem CID 24817440) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone
PubChem CID24817440
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2c(C)c(C(=O)N3CCN(Cc4ccccn4)CC3)oc2c1C
InChIInChI=1S/C22H25N3O2/c1-15-7-8-19-17(3)21(27-20(19)16(15)2)22(26)25-12-10-24(11-13-25)14-18-6-4-5-9-23-18/h4-9H,10-14H2,1-3H3
InChIKeyVLCDCLDPRRNTQW-UHFFFAOYSA-N
XLogP3.71
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone (CID 24817440) is [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone is Cc1ccc2c(C)c(C(=O)N3CCN(Cc4ccccn4)CC3)oc2c1C.
What is the InChIKey of [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone?
The InChIKey is VLCDCLDPRRNTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-7-8-19-17(3)21(27-20(19)16(15)2)22(26)25-12-10-24(11-13-25)14-18-6-4-5-9-23-18/h4-9H,10-14H2,1-3H3.
What are the key properties of [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone?
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone has a molecular weight of 363.46 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,6,7-trimethyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 24817440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).