2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide

C21H26N3O5+ — CID 8832856

IUPAC2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C21H25N3O5/c1-14-11-15(24(26)27)6-8-18(14)22-21(25)13-23-10-4-5-19(23)17-12-16(28-2)7-9-20(17)29-3/h6-9,11-12,19H,4-5,10,13H2,1-3H3,(H,22,25)/p+1/t19-/m0/s1
InChIKeyRCMAPDZLDDKABD-IBGZPJMESA-O
MW400.46 g/mol
LogP2.28
Rot. Bonds7

About 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide

2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 8832856) has the molecular formula C21H26N3O5+ and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID8832856
Molecular FormulaC21H26N3O5+
Molecular Weight400.46 g/mol
Exact Mass400.19
IUPAC Name2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C21H25N3O5/c1-14-11-15(24(26)27)6-8-18(14)22-21(25)13-23-10-4-5-19(23)17-12-16(28-2)7-9-20(17)29-3/h6-9,11-12,19H,4-5,10,13H2,1-3H3,(H,22,25)/p+1/t19-/m0/s1
InChIKeyRCMAPDZLDDKABD-IBGZPJMESA-O
XLogP2.28
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 8832040
N-(4-chloro-2-fluorophenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832269
N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8854265
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
N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8853813
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8831992
N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832435
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8856133
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8835014
methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate
CID 8854593
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832033

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide (CID 8832856) is 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide is COc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2C)c1.
What is the InChIKey of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is RCMAPDZLDDKABD-IBGZPJMESA-O. The full InChI is InChI=1S/C21H25N3O5/c1-14-11-15(24(26)27)6-8-18(14)22-21(25)13-23-10-4-5-19(23)17-12-16(28-2)7-9-20(17)29-3/h6-9,11-12,19H,4-5,10,13H2,1-3H3,(H,22,25)/p+1/t19-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide?
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 400.46 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 8832856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).