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

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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).