[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-yl)methanone

C19H28N2O3 — CID 96570255

IUPAC[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-yl)methanone
SMILESCCN(C)C[C@H]1CCN(C(=O)c2ccc3c(c2O)OC(C)(C)C3)C1
InChIInChI=1S/C19H28N2O3/c1-5-20(4)11-13-8-9-21(12-13)18(23)15-7-6-14-10-19(2,3)24-17(14)16(15)22/h6-7,13,22H,5,8-12H2,1-4H3/t13-/m1/s1
InChIKeyNJNSQGPZYNBBMI-CYBMUJFWSA-N
MW332.44 g/mol
LogP2.52
Rot. Bonds4

About [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-yl)methanone

[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-yl)methanone (PubChem CID 96570255) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-yl)methanone
PubChem CID96570255
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-yl)methanone
SMILESCCN(C)C[C@H]1CCN(C(=O)c2ccc3c(c2O)OC(C)(C)C3)C1
InChIInChI=1S/C19H28N2O3/c1-5-20(4)11-13-8-9-21(12-13)18(23)15-7-6-14-10-19(2,3)24-17(14)16(15)22/h6-7,13,22H,5,8-12H2,1-4H3/t13-/m1/s1
InChIKeyNJNSQGPZYNBBMI-CYBMUJFWSA-N
XLogP2.52
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 120647549
(5-amino-2-methylphenyl)-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride
CID 120647548
1-(7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-carbonyl)-N-pyridin-2-ylpiperidine-4-carboxamide
CID 51135163
(7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-yl)-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)methanone
CID 136567430
6-[3-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]naphthalene-2-carboxylic acid
CID 166289705
(2,3-dihydroxyphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 114344142
1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
CID 95782518
2-amino-1-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119896673
(2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 114344445
(3R)-3-[[ethyl(methyl)amino]methyl]-N-[(2-methylfuran-3-yl)methyl]pyrrolidine-1-carboxamide
CID 97099166
[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 96517727
1-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(1-hydroxycyclopentyl)ethanone
CID 111540756

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-yl)methanone?
The IUPAC name of [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-yl)methanone (CID 96570255) is [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-yl)methanone.
What is the SMILES notation for [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-yl)methanone?
The canonical SMILES for [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-yl)methanone is CCN(C)C[C@H]1CCN(C(=O)c2ccc3c(c2O)OC(C)(C)C3)C1.
What is the InChIKey of [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-yl)methanone?
The InChIKey is NJNSQGPZYNBBMI-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-5-20(4)11-13-8-9-21(12-13)18(23)15-7-6-14-10-19(2,3)24-17(14)16(15)22/h6-7,13,22H,5,8-12H2,1-4H3/t13-/m1/s1.
What are the key properties of [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-yl)methanone?
[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-yl)methanone has a molecular weight of 332.44 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-yl)methanone is sourced from PubChem (CID 96570255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).