3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-(111C)methoxybenzamide

C15H20Cl2N2O3 — CID 10958914

IUPAC3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-(111C)methoxybenzamide
SMILESCCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1O[11CH3]
InChIInChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1/i2-1
InChIKeyWAOQONBSWFLFPE-TXWZUYSVSA-N
MW346.24 g/mol
LogP2.92
Rot. Bonds5

About 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-(111C)methoxybenzamide

3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-(111C)methoxybenzamide (PubChem CID 10958914) has the molecular formula C15H20Cl2N2O3 and a molecular weight of 346.24 g/mol. Its IUPAC name is 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-(111C)methoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-(111C)methoxybenzamide
PubChem CID10958914
Molecular FormulaC15H20Cl2N2O3
Molecular Weight346.24 g/mol
Exact Mass345.10
IUPAC Name3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-(111C)methoxybenzamide
SMILESCCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1O[11CH3]
InChIInChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1/i2-1
InChIKeyWAOQONBSWFLFPE-TXWZUYSVSA-N
XLogP2.92
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-(111C)methoxybenzamide?
The IUPAC name of 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-(111C)methoxybenzamide (CID 10958914) is 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-(111C)methoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-(111C)methoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-(111C)methoxybenzamide is CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1O[11CH3].
What is the InChIKey of 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-(111C)methoxybenzamide?
The InChIKey is WAOQONBSWFLFPE-TXWZUYSVSA-N. The full InChI is InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1/i2-1.
What are the key properties of 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-(111C)methoxybenzamide?
3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-(111C)methoxybenzamide has a molecular weight of 346.24 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-(111C)methoxybenzamide is sourced from PubChem (CID 10958914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).