(3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone

C21H25N3O2 — CID 70737776

IUPAC(3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone
SMILESCc1ccc2c(C)c(C(=O)N3CCN(CCn4cccc4)CC3)oc2c1
InChIInChI=1S/C21H25N3O2/c1-16-5-6-18-17(2)20(26-19(18)15-16)21(25)24-13-11-23(12-14-24)10-9-22-7-3-4-8-22/h3-8,15H,9-14H2,1-2H3
InChIKeyWXQCRGWBUJFYHF-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.31
Rot. Bonds4

About (3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone

(3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 70737776) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone
PubChem CID70737776
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone
SMILESCc1ccc2c(C)c(C(=O)N3CCN(CCn4cccc4)CC3)oc2c1
InChIInChI=1S/C21H25N3O2/c1-16-5-6-18-17(2)20(26-19(18)15-16)21(25)24-13-11-23(12-14-24)10-9-22-7-3-4-8-22/h3-8,15H,9-14H2,1-2H3
InChIKeyWXQCRGWBUJFYHF-UHFFFAOYSA-N
XLogP3.31
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-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

(3,6-dimethyl-1-benzofuran-2-yl)-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 70720743
(3,6-dimethyl-1-benzofuran-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 50956134
(3,6-dimethyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 35181036
(5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 17488293
(3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749888
[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 50971207
7-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175645790
3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
CID 26396661
1-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 24686604
6-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 70713832
(3,5-dimethyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 28784356
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 9092800

Frequently Asked Questions

What is the IUPAC name of (3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of (3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone (CID 70737776) is (3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone is Cc1ccc2c(C)c(C(=O)N3CCN(CCn4cccc4)CC3)oc2c1.
What is the InChIKey of (3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is WXQCRGWBUJFYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-16-5-6-18-17(2)20(26-19(18)15-16)21(25)24-13-11-23(12-14-24)10-9-22-7-3-4-8-22/h3-8,15H,9-14H2,1-2H3.
What are the key properties of (3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone?
(3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 351.45 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 70737776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).