N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1-benzofuran-3-carboxamide

C21H23N3O2 — CID 128972513

IUPACN-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1-benzofuran-3-carboxamide
SMILESCN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)C(=O)c1coc2ccccc12
InChIInChI=1S/C21H23N3O2/c1-23-11-9-16(20(23)15-6-5-10-22-12-15)13-24(2)21(25)18-14-26-19-8-4-3-7-17(18)19/h3-8,10,12,14,16,20H,9,11,13H2,1-2H3/t16-,20-/m0/s1
InChIKeyIBDUTFSHNFHZCY-JXFKEZNVSA-N
MW349.43 g/mol
LogP3.59
Rot. Bonds4

About N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1-benzofuran-3-carboxamide

N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1-benzofuran-3-carboxamide (PubChem CID 128972513) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1-benzofuran-3-carboxamide
PubChem CID128972513
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1-benzofuran-3-carboxamide
SMILESCN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)C(=O)c1coc2ccccc12
InChIInChI=1S/C21H23N3O2/c1-23-11-9-16(20(23)15-6-5-10-22-12-15)13-24(2)21(25)18-14-26-19-8-4-3-7-17(18)19/h3-8,10,12,14,16,20H,9,11,13H2,1-2H3/t16-,20-/m0/s1
InChIKeyIBDUTFSHNFHZCY-JXFKEZNVSA-N
XLogP3.59
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1-benzofuran-3-carboxamide?
The IUPAC name of N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1-benzofuran-3-carboxamide (CID 128972513) is N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1-benzofuran-3-carboxamide is CN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)C(=O)c1coc2ccccc12.
What is the InChIKey of N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1-benzofuran-3-carboxamide?
The InChIKey is IBDUTFSHNFHZCY-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-23-11-9-16(20(23)15-6-5-10-22-12-15)13-24(2)21(25)18-14-26-19-8-4-3-7-17(18)19/h3-8,10,12,14,16,20H,9,11,13H2,1-2H3/t16-,20-/m0/s1.
What are the key properties of N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1-benzofuran-3-carboxamide?
N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1-benzofuran-3-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 128972513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).