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

C23H30N3O4+ — CID 8856133

IUPAC2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
SMILESCOc1ccc([C@H]2CCC[NH+]2CC(=O)NC(=O)Nc2ccc(C)cc2C)c(OC)c1
InChIInChI=1S/C23H29N3O4/c1-15-7-10-19(16(2)12-15)24-23(28)25-22(27)14-26-11-5-6-20(26)18-9-8-17(29-3)13-21(18)30-4/h7-10,12-13,20H,5-6,11,14H2,1-4H3,(H2,24,25,27,28)/p+1/t20-/m1/s1
InChIKeyDYLMHOYLQWAFFL-HXUWFJFHSA-O
MW412.51 g/mol
LogP2.39
Rot. Bonds6

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

2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide (PubChem CID 8856133) has the molecular formula C23H30N3O4+ and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
PubChem CID8856133
Molecular FormulaC23H30N3O4+
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
SMILESCOc1ccc([C@H]2CCC[NH+]2CC(=O)NC(=O)Nc2ccc(C)cc2C)c(OC)c1
InChIInChI=1S/C23H29N3O4/c1-15-7-10-19(16(2)12-15)24-23(28)25-22(27)14-26-11-5-6-20(26)18-9-8-17(29-3)13-21(18)30-4/h7-10,12-13,20H,5-6,11,14H2,1-4H3,(H2,24,25,27,28)/p+1/t20-/m1/s1
InChIKeyDYLMHOYLQWAFFL-HXUWFJFHSA-O
XLogP2.39
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8854265
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 8856209
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate
CID 8856175
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-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 11934341
N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8853708
4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8835136
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-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8856752
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8855987

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
The IUPAC name of 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide (CID 8856133) is 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide.
What is the SMILES notation for 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
The canonical SMILES for 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide is COc1ccc([C@H]2CCC[NH+]2CC(=O)NC(=O)Nc2ccc(C)cc2C)c(OC)c1.
What is the InChIKey of 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
The InChIKey is DYLMHOYLQWAFFL-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H29N3O4/c1-15-7-10-19(16(2)12-15)24-23(28)25-22(27)14-26-11-5-6-20(26)18-9-8-17(29-3)13-21(18)30-4/h7-10,12-13,20H,5-6,11,14H2,1-4H3,(H2,24,25,27,28)/p+1/t20-/m1/s1.
What are the key properties of 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide has a molecular weight of 412.51 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide is sourced from PubChem (CID 8856133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).