N-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide

C19H26N3O2+ — CID 8973187

IUPACN-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCCOc1ccc(NC(=O)C[NH+]2CCC[C@H]2c2cccn2C)cc1
InChIInChI=1S/C19H25N3O2/c1-3-24-16-10-8-15(9-11-16)20-19(23)14-22-13-5-7-18(22)17-6-4-12-21(17)2/h4,6,8-12,18H,3,5,7,13-14H2,1-2H3,(H,20,23)/p+1/t18-/m0/s1
InChIKeyRIUFEBJRIZGULU-SFHVURJKSA-O
MW328.44 g/mol
LogP1.78
Rot. Bonds6

About N-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide

N-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 8973187) has the molecular formula C19H26N3O2+ and a molecular weight of 328.44 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
PubChem CID8973187
Molecular FormulaC19H26N3O2+
Molecular Weight328.44 g/mol
Exact Mass328.20
IUPAC NameN-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCCOc1ccc(NC(=O)C[NH+]2CCC[C@H]2c2cccn2C)cc1
InChIInChI=1S/C19H25N3O2/c1-3-24-16-10-8-15(9-11-16)20-19(23)14-22-13-5-7-18(22)17-6-4-12-21(17)2/h4,6,8-12,18H,3,5,7,13-14H2,1-2H3,(H,20,23)/p+1/t18-/m0/s1
InChIKeyRIUFEBJRIZGULU-SFHVURJKSA-O
XLogP1.78
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8975349
N-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide
CID 8976101
N-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
CID 8973188
2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8973090
N-[(2-methoxyphenyl)methyl]-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8972819
N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8974960
N-(4-ethoxyphenyl)-4-[[2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8583444
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8973030
N-(4-ethoxyphenyl)-3-(1-methylpyrrol-2-yl)propanamide
CID 110700746
2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8975863
ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931548
N-(4-ethoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide
CID 8896631

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide (CID 8973187) is N-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide is CCOc1ccc(NC(=O)C[NH+]2CCC[C@H]2c2cccn2C)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is RIUFEBJRIZGULU-SFHVURJKSA-O. The full InChI is InChI=1S/C19H25N3O2/c1-3-24-16-10-8-15(9-11-16)20-19(23)14-22-13-5-7-18(22)17-6-4-12-21(17)2/h4,6,8-12,18H,3,5,7,13-14H2,1-2H3,(H,20,23)/p+1/t18-/m0/s1.
What are the key properties of N-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
N-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 328.44 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8973187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).