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

C17H25ClN2O4 — CID 14668272

IUPAC3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5,6-trimethoxybenzamide
SMILESCCN1CCC[C@H]1CNC(=O)c1c(OC)c(Cl)cc(OC)c1OC
InChIInChI=1S/C17H25ClN2O4/c1-5-20-8-6-7-11(20)10-19-17(21)14-15(23-3)12(18)9-13(22-2)16(14)24-4/h9,11H,5-8,10H2,1-4H3,(H,19,21)/t11-/m0/s1
InChIKeyMPKKCEUANNGJTC-NSHDSACASA-N
MW356.85 g/mol
LogP2.58
Rot. Bonds7

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

3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5,6-trimethoxybenzamide (PubChem CID 14668272) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is 3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5,6-trimethoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5,6-trimethoxybenzamide
PubChem CID14668272
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Name3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5,6-trimethoxybenzamide
SMILESCCN1CCC[C@H]1CNC(=O)c1c(OC)c(Cl)cc(OC)c1OC
InChIInChI=1S/C17H25ClN2O4/c1-5-20-8-6-7-11(20)10-19-17(21)14-15(23-3)12(18)9-13(22-2)16(14)24-4/h9,11H,5-8,10H2,1-4H3,(H,19,21)/t11-/m0/s1
InChIKeyMPKKCEUANNGJTC-NSHDSACASA-N
XLogP2.58
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5,6-trimethoxybenzamide?
The IUPAC name of 3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5,6-trimethoxybenzamide (CID 14668272) is 3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5,6-trimethoxybenzamide.
What is the SMILES notation for 3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5,6-trimethoxybenzamide?
The canonical SMILES for 3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5,6-trimethoxybenzamide is CCN1CCC[C@H]1CNC(=O)c1c(OC)c(Cl)cc(OC)c1OC.
What is the InChIKey of 3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5,6-trimethoxybenzamide?
The InChIKey is MPKKCEUANNGJTC-NSHDSACASA-N. The full InChI is InChI=1S/C17H25ClN2O4/c1-5-20-8-6-7-11(20)10-19-17(21)14-15(23-3)12(18)9-13(22-2)16(14)24-4/h9,11H,5-8,10H2,1-4H3,(H,19,21)/t11-/m0/s1.
What are the key properties of 3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5,6-trimethoxybenzamide?
3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5,6-trimethoxybenzamide has a molecular weight of 356.85 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 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]-2,5,6-trimethoxybenzamide is sourced from PubChem (CID 14668272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).