(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone

C21H22ClN3O2 — CID 17012461

IUPAC(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(CCc3ccccn3)CC2)oc2ccc(Cl)cc12
InChIInChI=1S/C21H22ClN3O2/c1-15-18-14-16(22)5-6-19(18)27-20(15)21(26)25-12-10-24(11-13-25)9-7-17-4-2-3-8-23-17/h2-6,8,14H,7,9-13H2,1H3
InChIKeyCSRUHNPNXLMAPM-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.79
Rot. Bonds4

About (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone

(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone (PubChem CID 17012461) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
PubChem CID17012461
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(CCc3ccccn3)CC2)oc2ccc(Cl)cc12
InChIInChI=1S/C21H22ClN3O2/c1-15-18-14-16(22)5-6-19(18)27-20(15)21(26)25-12-10-24(11-13-25)9-7-17-4-2-3-8-23-17/h2-6,8,14H,7,9-13H2,1H3
InChIKeyCSRUHNPNXLMAPM-UHFFFAOYSA-N
XLogP3.79
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone (CID 17012461) is (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(CCc3ccccn3)CC2)oc2ccc(Cl)cc12.
What is the InChIKey of (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone?
The InChIKey is CSRUHNPNXLMAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-15-18-14-16(22)5-6-19(18)27-20(15)21(26)25-12-10-24(11-13-25)9-7-17-4-2-3-8-23-17/h2-6,8,14H,7,9-13H2,1H3.
What are the key properties of (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone?
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone has a molecular weight of 383.88 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 17012461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).