N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide

C22H27N2O4+ — CID 8832435

IUPACN-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2CC(=O)Nc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C22H26N2O4/c1-15(25)16-6-8-17(9-7-16)23-22(26)14-24-12-4-5-20(24)19-13-18(27-2)10-11-21(19)28-3/h6-11,13,20H,4-5,12,14H2,1-3H3,(H,23,26)/p+1/t20-/m1/s1
InChIKeyCPFYZJFULOGUSM-HXUWFJFHSA-O
MW383.47 g/mol
LogP2.26
Rot. Bonds7

About N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide

N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 8832435) has the molecular formula C22H27N2O4+ and a molecular weight of 383.47 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
PubChem CID8832435
Molecular FormulaC22H27N2O4+
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC NameN-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2CC(=O)Nc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C22H26N2O4/c1-15(25)16-6-8-17(9-7-16)23-22(26)14-24-12-4-5-20(24)19-13-18(27-2)10-11-21(19)28-3/h6-11,13,20H,4-5,12,14H2,1-3H3,(H,23,26)/p+1/t20-/m1/s1
InChIKeyCPFYZJFULOGUSM-HXUWFJFHSA-O
XLogP2.26
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 8832040
4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8835136
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-(2-fluorophenyl)acetamide
CID 8832470
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8835014
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8832379
N-(4-chloro-2-fluorophenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832269
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8831992
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
CID 8834988
2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
CID 8833227
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

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (CID 8832435) is N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is COc1ccc(OC)c([C@H]2CCC[NH+]2CC(=O)Nc2ccc(C(C)=O)cc2)c1.
What is the InChIKey of N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is CPFYZJFULOGUSM-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H26N2O4/c1-15(25)16-6-8-17(9-7-16)23-22(26)14-24-12-4-5-20(24)19-13-18(27-2)10-11-21(19)28-3/h6-11,13,20H,4-5,12,14H2,1-3H3,(H,23,26)/p+1/t20-/m1/s1.
What are the key properties of N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 383.47 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8832435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).