N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide

C22H27N2O5+ — CID 8831363

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H26N2O5/c1-26-16-6-8-19(27-2)17(11-16)18-4-3-9-24(18)13-22(25)23-12-15-5-7-20-21(10-15)29-14-28-20/h5-8,10-11,18H,3-4,9,12-14H2,1-2H3,(H,23,25)/p+1/t18-/m0/s1
InChIKeyIRZJRJJHPKYRFS-SFHVURJKSA-O
MW399.47 g/mol
LogP1.47
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 8831363) has the molecular formula C22H27N2O5+ and a molecular weight of 399.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
PubChem CID8831363
Molecular FormulaC22H27N2O5+
Molecular Weight399.47 g/mol
Exact Mass399.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H26N2O5/c1-26-16-6-8-19(27-2)17(11-16)18-4-3-9-24(18)13-22(25)23-12-15-5-7-20-21(10-15)29-14-28-20/h5-8,10-11,18H,3-4,9,12-14H2,1-2H3,(H,23,25)/p+1/t18-/m0/s1
InChIKeyIRZJRJJHPKYRFS-SFHVURJKSA-O
XLogP1.47
TPSA70.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832033
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 8832655
N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8833785
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9434858
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
CID 8832363
N-(butylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8834075
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8833397
N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832435
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 11933833
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide
CID 8832470
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8832379
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8856752

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (CID 8831363) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is COc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is IRZJRJJHPKYRFS-SFHVURJKSA-O. The full InChI is InChI=1S/C22H26N2O5/c1-26-16-6-8-19(27-2)17(11-16)18-4-3-9-24(18)13-22(25)23-12-15-5-7-20-21(10-15)29-14-28-20/h5-8,10-11,18H,3-4,9,12-14H2,1-2H3,(H,23,25)/p+1/t18-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 399.47 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8831363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).