7-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C16H21BrN2O3 — CID 14762916

IUPAC7-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1cc(Br)cc2c1OCCO2
InChIInChI=1S/C16H21BrN2O3/c1-2-19-5-3-4-12(19)10-18-16(20)13-8-11(17)9-14-15(13)22-7-6-21-14/h8-9,12H,2-7,10H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyHLCGFTMEOUITRD-LBPRGKRZSA-N
MW369.26 g/mol
LogP2.43
Rot. Bonds4

About 7-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

7-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 14762916) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is 7-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID14762916
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name7-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1cc(Br)cc2c1OCCO2
InChIInChI=1S/C16H21BrN2O3/c1-2-19-5-3-4-12(19)10-18-16(20)13-8-11(17)9-14-15(13)22-7-6-21-14/h8-9,12H,2-7,10H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyHLCGFTMEOUITRD-LBPRGKRZSA-N
XLogP2.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of 7-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 14762916) is 7-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for 7-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for 7-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc2c1OCCO2.
What is the InChIKey of 7-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is HLCGFTMEOUITRD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-2-19-5-3-4-12(19)10-18-16(20)13-8-11(17)9-14-15(13)22-7-6-21-14/h8-9,12H,2-7,10H2,1H3,(H,18,20)/t12-/m0/s1.
What are the key properties of 7-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
7-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 369.26 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 14762916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).