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

C21H26ClN2O4+ — CID 8853708

IUPACN-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1ccc([C@@H]2CCC[NH+]2CC(=O)Nc2cc(Cl)ccc2OC)c(OC)c1
InChIInChI=1S/C21H25ClN2O4/c1-26-15-7-8-16(20(12-15)28-3)18-5-4-10-24(18)13-21(25)23-17-11-14(22)6-9-19(17)27-2/h6-9,11-12,18H,4-5,10,13H2,1-3H3,(H,23,25)/p+1/t18-/m0/s1
InChIKeyKOLMTBVMWOVVIY-SFHVURJKSA-O
MW405.90 g/mol
LogP2.72
Rot. Bonds7

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

N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 8853708) has the molecular formula C21H26ClN2O4+ and a molecular weight of 405.90 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
PubChem CID8853708
Molecular FormulaC21H26ClN2O4+
Molecular Weight405.90 g/mol
Exact Mass405.16
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1ccc([C@@H]2CCC[NH+]2CC(=O)Nc2cc(Cl)ccc2OC)c(OC)c1
InChIInChI=1S/C21H25ClN2O4/c1-26-15-7-8-16(20(12-15)28-3)18-5-4-10-24(18)13-21(25)23-17-11-14(22)6-9-19(17)27-2/h6-9,11-12,18H,4-5,10,13H2,1-3H3,(H,23,25)/p+1/t18-/m0/s1
InChIKeyKOLMTBVMWOVVIY-SFHVURJKSA-O
XLogP2.72
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 52.72
H-Bond Donors ≤ 52
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
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
N-(4-chloro-2-fluorophenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832269
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9267145
methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate
CID 8854593
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
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
CID 11934246
4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8835136
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
CID 8834988
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide
CID 8832470

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (CID 8853708) is N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is COc1ccc([C@@H]2CCC[NH+]2CC(=O)Nc2cc(Cl)ccc2OC)c(OC)c1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is KOLMTBVMWOVVIY-SFHVURJKSA-O. The full InChI is InChI=1S/C21H25ClN2O4/c1-26-15-7-8-16(20(12-15)28-3)18-5-4-10-24(18)13-21(25)23-17-11-14(22)6-9-19(17)27-2/h6-9,11-12,18H,4-5,10,13H2,1-3H3,(H,23,25)/p+1/t18-/m0/s1.
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 405.90 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8853708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).