(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone

C20H20ClN3O2 — CID 24793222

IUPAC(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCc1cc(Cl)c2oc(C(=O)N3CCN(c4ccncc4)CC3)c(C)c2c1
InChIInChI=1S/C20H20ClN3O2/c1-13-11-16-14(2)18(26-19(16)17(21)12-13)20(25)24-9-7-23(8-10-24)15-3-5-22-6-4-15/h3-6,11-12H,7-10H2,1-2H3
InChIKeyISDZPMGIXQBLRG-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.06
Rot. Bonds2

About (7-chloro-3,5-dimethyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone

(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 24793222) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is (7-chloro-3,5-dimethyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID24793222
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCc1cc(Cl)c2oc(C(=O)N3CCN(c4ccncc4)CC3)c(C)c2c1
InChIInChI=1S/C20H20ClN3O2/c1-13-11-16-14(2)18(26-19(16)17(21)12-13)20(25)24-9-7-23(8-10-24)15-3-5-22-6-4-15/h3-6,11-12H,7-10H2,1-2H3
InChIKeyISDZPMGIXQBLRG-UHFFFAOYSA-N
XLogP4.06
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,5-dimethyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of (7-chloro-3,5-dimethyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 24793222) is (7-chloro-3,5-dimethyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (7-chloro-3,5-dimethyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for (7-chloro-3,5-dimethyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone is Cc1cc(Cl)c2oc(C(=O)N3CCN(c4ccncc4)CC3)c(C)c2c1.
What is the InChIKey of (7-chloro-3,5-dimethyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is ISDZPMGIXQBLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-13-11-16-14(2)18(26-19(16)17(21)12-13)20(25)24-9-7-23(8-10-24)15-3-5-22-6-4-15/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of (7-chloro-3,5-dimethyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 369.85 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,5-dimethyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 24793222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).