3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide

C16H23ClN2O4 — CID 14668289

IUPAC3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide
SMILESCCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(OC)c1OC
InChIInChI=1S/C16H23ClN2O4/c1-4-19-7-5-6-10(19)9-18-16(21)13-14(20)11(17)8-12(22-2)15(13)23-3/h8,10,20H,4-7,9H2,1-3H3,(H,18,21)/t10-/m0/s1
InChIKeyDVNOGBDQNYJXJS-JTQLQIEISA-N
MW342.82 g/mol
LogP2.28
Rot. Bonds6

About 3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide

3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide (PubChem CID 14668289) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is 3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide
PubChem CID14668289
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Name3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide
SMILESCCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(OC)c1OC
InChIInChI=1S/C16H23ClN2O4/c1-4-19-7-5-6-10(19)9-18-16(21)13-14(20)11(17)8-12(22-2)15(13)23-3/h8,10,20H,4-7,9H2,1-3H3,(H,18,21)/t10-/m0/s1
InChIKeyDVNOGBDQNYJXJS-JTQLQIEISA-N
XLogP2.28
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Raclopride
CID 3033769
Eticlopride
CID 57267
Ncq-298
CID 14601425
Benzamide, 3,5-dichloro-2,6-dimethoxy-N-(1-ethyl-2-pyrrolidinylmethyl)-
CID 54941
Raclopride C 11
CID 10958914
S(+)-Raclopride L-tartrate
CID 11663304
3,5-Dichloro-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2,6-dimethoxybenzamide
CID 10689922
N-(1-Ethyl-pyrrolidin-2-ylmethyl)-6-hydroxy-2,3-dimethoxy-benzamide
CID 14416355
3-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide
CID 14668300
Eticlopride hydrochloride
CID 6917728
N-(1-Ethyl-pyrrolidin-2-ylmethyl)-3-(3-fluoro-propyl)-2-hydroxy-5,6-dimethoxy-benzamide
CID 14894966
N-(1-Ethyl-pyrrolidin-2-ylmethyl)-3-(2-fluoro-ethyl)-2-hydroxy-5,6-dimethoxy-benzamide
CID 14910582

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide?
The IUPAC name of 3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide (CID 14668289) is 3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide.
What is the SMILES notation for 3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide?
The canonical SMILES for 3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide is CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(OC)c1OC.
What is the InChIKey of 3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide?
The InChIKey is DVNOGBDQNYJXJS-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23ClN2O4/c1-4-19-7-5-6-10(19)9-18-16(21)13-14(20)11(17)8-12(22-2)15(13)23-3/h8,10,20H,4-7,9H2,1-3H3,(H,18,21)/t10-/m0/s1.
What are the key properties of 3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide?
3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide has a molecular weight of 342.82 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide is sourced from PubChem (CID 14668289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).