(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone

C21H23ClN2O2 — CID 55455781

IUPAC(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESO=C(C1Cc2cc(Cl)ccc2O1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H23ClN2O2/c22-18-6-7-19-17(14-18)15-20(26-19)21(25)24-12-10-23(11-13-24)9-8-16-4-2-1-3-5-16/h1-7,14,20H,8-13,15H2
InChIKeyXFMJAUMFQPBOHC-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.03
Rot. Bonds4

About (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone

(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone (PubChem CID 55455781) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
PubChem CID55455781
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESO=C(C1Cc2cc(Cl)ccc2O1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H23ClN2O2/c22-18-6-7-19-17(14-18)15-20(26-19)21(25)24-12-10-23(11-13-24)9-8-16-4-2-1-3-5-16/h1-7,14,20H,8-13,15H2
InChIKeyXFMJAUMFQPBOHC-UHFFFAOYSA-N
XLogP3.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone (CID 55455781) is (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone is O=C(C1Cc2cc(Cl)ccc2O1)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is XFMJAUMFQPBOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c22-18-6-7-19-17(14-18)15-20(26-19)21(25)24-12-10-23(11-13-24)9-8-16-4-2-1-3-5-16/h1-7,14,20H,8-13,15H2.
What are the key properties of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 370.88 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55455781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).