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

C21H21ClN2O2 — CID 9271230

IUPAC(5-chloro-1-benzofuran-2-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cc4cc(Cl)ccc4o3)CC2)c1C
InChIInChI=1S/C21H21ClN2O2/c1-14-4-3-5-18(15(14)2)23-8-10-24(11-9-23)21(25)20-13-16-12-17(22)6-7-19(16)26-20/h3-7,12-13H,8-11H2,1-2H3
InChIKeyGCEDAYLEGAWAIB-UHFFFAOYSA-N
MW368.86 g/mol
LogP4.67
Rot. Bonds2

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

(5-chloro-1-benzofuran-2-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 9271230) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is (5-chloro-1-benzofuran-2-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1-benzofuran-2-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID9271230
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name(5-chloro-1-benzofuran-2-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cc4cc(Cl)ccc4o3)CC2)c1C
InChIInChI=1S/C21H21ClN2O2/c1-14-4-3-5-18(15(14)2)23-8-10-24(11-9-23)21(25)20-13-16-12-17(22)6-7-19(16)26-20/h3-7,12-13H,8-11H2,1-2H3
InChIKeyGCEDAYLEGAWAIB-UHFFFAOYSA-N
XLogP4.67
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(4-chlorophenyl)furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 30275578
(3,5-dichlorophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 26881725
(4-chloro-2-methoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 71822590
(5-chloro-1-benzofuran-2-yl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 86853618
(5-chloro-1-benzofuran-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 71944079
(5-chloro-1-benzofuran-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95606878
(5,6-dichloro-3-pyridinyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102498
[5-(2-chlorophenyl)furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 40676181
(4-chloro-2-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1345074
(4-aminophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28722555
(6-chloro-1H-indol-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 113206391
2-[4-(5-chloro-1-benzofuran-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 31151441

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-benzofuran-2-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-1-benzofuran-2-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 9271230) is (5-chloro-1-benzofuran-2-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-1-benzofuran-2-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-1-benzofuran-2-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3cc4cc(Cl)ccc4o3)CC2)c1C.
What is the InChIKey of (5-chloro-1-benzofuran-2-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is GCEDAYLEGAWAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-14-4-3-5-18(15(14)2)23-8-10-24(11-9-23)21(25)20-13-16-12-17(22)6-7-19(16)26-20/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of (5-chloro-1-benzofuran-2-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
(5-chloro-1-benzofuran-2-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 368.86 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-benzofuran-2-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9271230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).