1-[(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine

C21H33N3O — CID 97159105

IUPAC1-[(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine
SMILESCCN1CCN([C@@H]2CCN(Cc3ccc4c(c3)CC(C)(C)O4)C2)CC1
InChIInChI=1S/C21H33N3O/c1-4-22-9-11-24(12-10-22)19-7-8-23(16-19)15-17-5-6-20-18(13-17)14-21(2,3)25-20/h5-6,13,19H,4,7-12,14-16H2,1-3H3/t19-/m1/s1
InChIKeyXQKXLOPZIRQYAJ-LJQANCHMSA-N
MW343.51 g/mol
LogP2.61
Rot. Bonds4

About 1-[(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine

1-[(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine (PubChem CID 97159105) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is 1-[(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine
PubChem CID97159105
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name1-[(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine
SMILESCCN1CCN([C@@H]2CCN(Cc3ccc4c(c3)CC(C)(C)O4)C2)CC1
InChIInChI=1S/C21H33N3O/c1-4-22-9-11-24(12-10-22)19-7-8-23(16-19)15-17-5-6-20-18(13-17)14-21(2,3)25-20/h5-6,13,19H,4,7-12,14-16H2,1-3H3/t19-/m1/s1
InChIKeyXQKXLOPZIRQYAJ-LJQANCHMSA-N
XLogP2.61
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine 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

N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-ethylpiperidin-4-amine
CID 63271340
(3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 70746185
1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine
CID 56916128
(4R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine
CID 95729180
1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidine-4-carboxamide
CID 126794663
1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine
CID 124516544
(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(1-methylimidazol-2-yl)piperidine
CID 99931645
4-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl]-5-methylpyrimidine
CID 74236987
6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-ethoxy-6-azaspiro[3.4]octane
CID 126807038
8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
CID 74234956
(1S,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133138657
2-(1,3-benzodioxol-5-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79915330

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine?
The IUPAC name of 1-[(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine (CID 97159105) is 1-[(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine.
What is the SMILES notation for 1-[(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine?
The canonical SMILES for 1-[(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine is CCN1CCN([C@@H]2CCN(Cc3ccc4c(c3)CC(C)(C)O4)C2)CC1.
What is the InChIKey of 1-[(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine?
The InChIKey is XQKXLOPZIRQYAJ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H33N3O/c1-4-22-9-11-24(12-10-22)19-7-8-23(16-19)15-17-5-6-20-18(13-17)14-21(2,3)25-20/h5-6,13,19H,4,7-12,14-16H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine?
1-[(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine has a molecular weight of 343.51 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine is sourced from PubChem (CID 97159105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).