2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide

C24H27N2O3+ — CID 8834988

IUPAC2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
SMILESCOc1ccc([C@@H]2CCC[NH+]2CC(=O)Nc2ccc3ccccc3c2)c(OC)c1
InChIInChI=1S/C24H26N2O3/c1-28-20-11-12-21(23(15-20)29-2)22-8-5-13-26(22)16-24(27)25-19-10-9-17-6-3-4-7-18(17)14-19/h3-4,6-7,9-12,14-15,22H,5,8,13,16H2,1-2H3,(H,25,27)/p+1/t22-/m0/s1
InChIKeyBTTWOQAFSZBMLB-QFIPXVFZSA-O
MW391.49 g/mol
LogP3.22
Rot. Bonds6

About 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide

2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide (PubChem CID 8834988) has the molecular formula C24H27N2O3+ and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide.

Molecular Properties

Compound Name2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
PubChem CID8834988
Molecular FormulaC24H27N2O3+
Molecular Weight391.49 g/mol
Exact Mass391.20
IUPAC Name2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
SMILESCOc1ccc([C@@H]2CCC[NH+]2CC(=O)Nc2ccc3ccccc3c2)c(OC)c1
InChIInChI=1S/C24H26N2O3/c1-28-20-11-12-21(23(15-20)29-2)22-8-5-13-26(22)16-24(27)25-19-10-9-17-6-3-4-7-18(17)14-19/h3-4,6-7,9-12,14-15,22H,5,8,13,16H2,1-2H3,(H,25,27)/p+1/t22-/m0/s1
InChIKeyBTTWOQAFSZBMLB-QFIPXVFZSA-O
XLogP3.22
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8835014
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
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate
CID 8856175
N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8854265
N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8853708
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 8856209
N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832435
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
methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate
CID 8854593

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide?
The IUPAC name of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide (CID 8834988) is 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide.
What is the SMILES notation for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide?
The canonical SMILES for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide is COc1ccc([C@@H]2CCC[NH+]2CC(=O)Nc2ccc3ccccc3c2)c(OC)c1.
What is the InChIKey of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide?
The InChIKey is BTTWOQAFSZBMLB-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H26N2O3/c1-28-20-11-12-21(23(15-20)29-2)22-8-5-13-26(22)16-24(27)25-19-10-9-17-6-3-4-7-18(17)14-19/h3-4,6-7,9-12,14-15,22H,5,8,13,16H2,1-2H3,(H,25,27)/p+1/t22-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide?
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide has a molecular weight of 391.49 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 8834988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).