4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide

C21H26N3O4+ — CID 8835136

IUPAC4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
SMILESCOc1ccc([C@@H]2CCC[NH+]2CC(=O)Nc2ccc(C(N)=O)cc2)c(OC)c1
InChIInChI=1S/C21H25N3O4/c1-27-16-9-10-17(19(12-16)28-2)18-4-3-11-24(18)13-20(25)23-15-7-5-14(6-8-15)21(22)26/h5-10,12,18H,3-4,11,13H2,1-2H3,(H2,22,26)(H,23,25)/p+1/t18-/m0/s1
InChIKeyFFXCQAUSEKJYHC-SFHVURJKSA-O
MW384.46 g/mol
LogP1.16
Rot. Bonds7

About 4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide

4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide (PubChem CID 8835136) has the molecular formula C21H26N3O4+ and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
PubChem CID8835136
Molecular FormulaC21H26N3O4+
Molecular Weight384.46 g/mol
Exact Mass384.19
IUPAC Name4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
SMILESCOc1ccc([C@@H]2CCC[NH+]2CC(=O)Nc2ccc(C(N)=O)cc2)c(OC)c1
InChIInChI=1S/C21H25N3O4/c1-27-16-9-10-17(19(12-16)28-2)18-4-3-11-24(18)13-20(25)23-15-7-5-14(6-8-15)21(22)26/h5-10,12,18H,3-4,11,13H2,1-2H3,(H2,22,26)(H,23,25)/p+1/t18-/m0/s1
InChIKeyFFXCQAUSEKJYHC-SFHVURJKSA-O
XLogP1.16
TPSA95.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8835014
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
CID 8834988
N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832435
methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate
CID 8854593
N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8853708
N-(2-chlorophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8835046
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9267145
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 8832040
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8856752
N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8854265
2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
CID 8833227
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 8856209

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide (CID 8835136) is 4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide is COc1ccc([C@@H]2CCC[NH+]2CC(=O)Nc2ccc(C(N)=O)cc2)c(OC)c1.
What is the InChIKey of 4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide?
The InChIKey is FFXCQAUSEKJYHC-SFHVURJKSA-O. The full InChI is InChI=1S/C21H25N3O4/c1-27-16-9-10-17(19(12-16)28-2)18-4-3-11-24(18)13-20(25)23-15-7-5-14(6-8-15)21(22)26/h5-10,12,18H,3-4,11,13H2,1-2H3,(H2,22,26)(H,23,25)/p+1/t18-/m0/s1.
What are the key properties of 4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide?
4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide has a molecular weight of 384.46 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide is sourced from PubChem (CID 8835136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).