N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide

C21H26ClN2O3+ — CID 8854265

IUPACN-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1ccc([C@@H]2CCC[NH+]2CC(=O)Nc2ccc(Cl)cc2C)c(OC)c1
InChIInChI=1S/C21H25ClN2O3/c1-14-11-15(22)6-9-18(14)23-21(25)13-24-10-4-5-19(24)17-8-7-16(26-2)12-20(17)27-3/h6-9,11-12,19H,4-5,10,13H2,1-3H3,(H,23,25)/p+1/t19-/m0/s1
InChIKeyAZJYOMZENKGOPN-IBGZPJMESA-O
MW389.90 g/mol
LogP3.02
Rot. Bonds6

About N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide

N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 8854265) has the molecular formula C21H26ClN2O3+ and a molecular weight of 389.90 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
PubChem CID8854265
Molecular FormulaC21H26ClN2O3+
Molecular Weight389.90 g/mol
Exact Mass389.16
IUPAC NameN-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1ccc([C@@H]2CCC[NH+]2CC(=O)Nc2ccc(Cl)cc2C)c(OC)c1
InChIInChI=1S/C21H25ClN2O3/c1-14-11-15(22)6-9-18(14)23-21(25)13-24-10-4-5-19(24)17-8-7-16(26-2)12-20(17)27-3/h6-9,11-12,19H,4-5,10,13H2,1-3H3,(H,23,25)/p+1/t19-/m0/s1
InChIKeyAZJYOMZENKGOPN-IBGZPJMESA-O
XLogP3.02
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8853708
N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8853813
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-(3,4-dimethylphenyl)acetamide
CID 8835014
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8856133
N-(4-chloro-2-fluorophenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832269
methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate
CID 8854593
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9267145
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
CID 8834988
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate
CID 8856175
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 8832856
4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8835136

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (CID 8854265) is N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is COc1ccc([C@@H]2CCC[NH+]2CC(=O)Nc2ccc(Cl)cc2C)c(OC)c1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is AZJYOMZENKGOPN-IBGZPJMESA-O. The full InChI is InChI=1S/C21H25ClN2O3/c1-14-11-15(22)6-9-18(14)23-21(25)13-24-10-4-5-19(24)17-8-7-16(26-2)12-20(17)27-3/h6-9,11-12,19H,4-5,10,13H2,1-3H3,(H,23,25)/p+1/t19-/m0/s1.
What are the key properties of N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 389.90 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8854265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).