2-(N-(1-benzyl-5-methylpyrrolidin-3-yl)-4-chloroanilino)acetic acid

C20H23ClN2O2 — CID 112742942

IUPAC2-(N-(1-benzyl-5-methylpyrrolidin-3-yl)-4-chloroanilino)acetic acid
SMILESCC1CC(N(CC(=O)O)c2ccc(Cl)cc2)CN1Cc1ccccc1
InChIInChI=1S/C20H23ClN2O2/c1-15-11-19(13-22(15)12-16-5-3-2-4-6-16)23(14-20(24)25)18-9-7-17(21)8-10-18/h2-10,15,19H,11-14H2,1H3,(H,24,25)
InChIKeyFGZOLESHIRKOLU-UHFFFAOYSA-N
MW358.87 g/mol
LogP3.89
Rot. Bonds6

About 2-(N-(1-benzyl-5-methylpyrrolidin-3-yl)-4-chloroanilino)acetic acid

2-(N-(1-benzyl-5-methylpyrrolidin-3-yl)-4-chloroanilino)acetic acid (PubChem CID 112742942) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 2-(N-(1-benzyl-5-methylpyrrolidin-3-yl)-4-chloroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(1-benzyl-5-methylpyrrolidin-3-yl)-4-chloroanilino)acetic acid
PubChem CID112742942
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name2-(N-(1-benzyl-5-methylpyrrolidin-3-yl)-4-chloroanilino)acetic acid
SMILESCC1CC(N(CC(=O)O)c2ccc(Cl)cc2)CN1Cc1ccccc1
InChIInChI=1S/C20H23ClN2O2/c1-15-11-19(13-22(15)12-16-5-3-2-4-6-16)23(14-20(24)25)18-9-7-17(21)8-10-18/h2-10,15,19H,11-14H2,1H3,(H,24,25)
InChIKeyFGZOLESHIRKOLU-UHFFFAOYSA-N
XLogP3.89
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(1-benzyl-5-methylpyrrolidin-3-yl)-4-chloroanilino)acetic acid?
The IUPAC name of 2-(N-(1-benzyl-5-methylpyrrolidin-3-yl)-4-chloroanilino)acetic acid (CID 112742942) is 2-(N-(1-benzyl-5-methylpyrrolidin-3-yl)-4-chloroanilino)acetic acid.
What is the SMILES notation for 2-(N-(1-benzyl-5-methylpyrrolidin-3-yl)-4-chloroanilino)acetic acid?
The canonical SMILES for 2-(N-(1-benzyl-5-methylpyrrolidin-3-yl)-4-chloroanilino)acetic acid is CC1CC(N(CC(=O)O)c2ccc(Cl)cc2)CN1Cc1ccccc1.
What is the InChIKey of 2-(N-(1-benzyl-5-methylpyrrolidin-3-yl)-4-chloroanilino)acetic acid?
The InChIKey is FGZOLESHIRKOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-15-11-19(13-22(15)12-16-5-3-2-4-6-16)23(14-20(24)25)18-9-7-17(21)8-10-18/h2-10,15,19H,11-14H2,1H3,(H,24,25).
What are the key properties of 2-(N-(1-benzyl-5-methylpyrrolidin-3-yl)-4-chloroanilino)acetic acid?
2-(N-(1-benzyl-5-methylpyrrolidin-3-yl)-4-chloroanilino)acetic acid has a molecular weight of 358.87 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(1-benzyl-5-methylpyrrolidin-3-yl)-4-chloroanilino)acetic acid is sourced from PubChem (CID 112742942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).