2-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide

C22H26N2O3 — CID 25169522

IUPAC2-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
SMILESCN(C(=O)Cc1ccc2c(c1)OCO2)[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C22H26N2O3/c1-23(22(25)14-17-9-10-20-21(13-17)27-16-26-20)19(15-24-11-5-6-12-24)18-7-3-2-4-8-18/h2-4,7-10,13,19H,5-6,11-12,14-16H2,1H3/t19-/m1/s1
InChIKeyWZXRZUIDXQFXGL-LJQANCHMSA-N
MW366.46 g/mol
LogP3.25
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide

2-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 25169522) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID25169522
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
SMILESCN(C(=O)Cc1ccc2c(c1)OCO2)[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C22H26N2O3/c1-23(22(25)14-17-9-10-20-21(13-17)27-16-26-20)19(15-24-11-5-6-12-24)18-7-3-2-4-8-18/h2-4,7-10,13,19H,5-6,11-12,14-16H2,1H3/t19-/m1/s1
InChIKeyWZXRZUIDXQFXGL-LJQANCHMSA-N
XLogP3.25
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide (CID 25169522) is 2-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide is CN(C(=O)Cc1ccc2c(c1)OCO2)[C@H](CN1CCCC1)c1ccccc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is WZXRZUIDXQFXGL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-23(22(25)14-17-9-10-20-21(13-17)27-16-26-20)19(15-24-11-5-6-12-24)18-7-3-2-4-8-18/h2-4,7-10,13,19H,5-6,11-12,14-16H2,1H3/t19-/m1/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 366.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 25169522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).