5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

C16H21BrN2O2 — CID 14528122

IUPAC5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H21BrN2O2/c1-2-19-6-3-4-13(19)10-18-16(20)14-9-12(17)8-11-5-7-21-15(11)14/h8-9,13H,2-7,10H2,1H3,(H,18,20)/t13-/m0/s1
InChIKeyVRMUQJZSWAAYCB-ZDUSSCGKSA-N
MW353.26 g/mol
LogP2.60
Rot. Bonds4

About 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 14528122) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID14528122
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H21BrN2O2/c1-2-19-6-3-4-13(19)10-18-16(20)14-9-12(17)8-11-5-7-21-15(11)14/h8-9,13H,2-7,10H2,1H3,(H,18,20)/t13-/m0/s1
InChIKeyVRMUQJZSWAAYCB-ZDUSSCGKSA-N
XLogP2.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 14528122) is 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide is CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is VRMUQJZSWAAYCB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-2-19-6-3-4-13(19)10-18-16(20)14-9-12(17)8-11-5-7-21-15(11)14/h8-9,13H,2-7,10H2,1H3,(H,18,20)/t13-/m0/s1.
What are the key properties of 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 353.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 14528122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).