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

C22H24ClN2O4+ — CID 9474957

IUPAC(5-chloro-1-benzofuran-2-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc(C[NH+]2CCN(C(=O)c3cc4cc(Cl)ccc4o3)CC2)cc1OC
InChIInChI=1S/C22H23ClN2O4/c1-27-19-5-3-15(11-20(19)28-2)14-24-7-9-25(10-8-24)22(26)21-13-16-12-17(23)4-6-18(16)29-21/h3-6,11-13H,7-10,14H2,1-2H3/p+1
InChIKeyNSMVDDUJAKZCHI-UHFFFAOYSA-O
MW415.90 g/mol
LogP2.64
Rot. Bonds5

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

(5-chloro-1-benzofuran-2-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 9474957) has the molecular formula C22H24ClN2O4+ and a molecular weight of 415.90 g/mol. Its IUPAC name is (5-chloro-1-benzofuran-2-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1-benzofuran-2-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID9474957
Molecular FormulaC22H24ClN2O4+
Molecular Weight415.90 g/mol
Exact Mass415.14
IUPAC Name(5-chloro-1-benzofuran-2-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc(C[NH+]2CCN(C(=O)c3cc4cc(Cl)ccc4o3)CC2)cc1OC
InChIInChI=1S/C22H23ClN2O4/c1-27-19-5-3-15(11-20(19)28-2)14-24-7-9-25(10-8-24)22(26)21-13-16-12-17(23)4-6-18(16)29-21/h3-6,11-13H,7-10,14H2,1-2H3/p+1
InChIKeyNSMVDDUJAKZCHI-UHFFFAOYSA-O
XLogP2.64
TPSA56.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5-chloro-1-benzofuran-2-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215
5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzofuran-2-carboxamide
CID 9269145
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 4755638
(5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226327
(5-chloro-1-benzofuran-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95606878
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
4-(5-chloro-1-benzofuran-2-carbonyl)-N,N-diethylpiperazine-1-sulfonamide
CID 17491607
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate
CID 44661888
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
(5-chloro-1-benzofuran-2-yl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 86853618

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-benzofuran-2-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (5-chloro-1-benzofuran-2-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 9474957) is (5-chloro-1-benzofuran-2-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (5-chloro-1-benzofuran-2-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (5-chloro-1-benzofuran-2-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is COc1ccc(C[NH+]2CCN(C(=O)c3cc4cc(Cl)ccc4o3)CC2)cc1OC.
What is the InChIKey of (5-chloro-1-benzofuran-2-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is NSMVDDUJAKZCHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23ClN2O4/c1-27-19-5-3-15(11-20(19)28-2)14-24-7-9-25(10-8-24)22(26)21-13-16-12-17(23)4-6-18(16)29-21/h3-6,11-13H,7-10,14H2,1-2H3/p+1.
What are the key properties of (5-chloro-1-benzofuran-2-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
(5-chloro-1-benzofuran-2-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 415.90 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-benzofuran-2-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9474957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).