N-[2-(2-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide

C19H25FN3O+ — CID 8976478

IUPACN-[2-(2-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCn1cccc1[C@@H]1CCC[NH+]1CC(=O)NCCc1ccccc1F
InChIInChI=1S/C19H24FN3O/c1-22-12-4-8-17(22)18-9-5-13-23(18)14-19(24)21-11-10-15-6-2-3-7-16(15)20/h2-4,6-8,12,18H,5,9-11,13-14H2,1H3,(H,21,24)/p+1/t18-/m0/s1
InChIKeyZVTNNGOWFQTARW-SFHVURJKSA-O
MW330.43 g/mol
LogP1.24
Rot. Bonds6

About N-[2-(2-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide

N-[2-(2-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 8976478) has the molecular formula C19H25FN3O+ and a molecular weight of 330.43 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
PubChem CID8976478
Molecular FormulaC19H25FN3O+
Molecular Weight330.43 g/mol
Exact Mass330.20
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCn1cccc1[C@@H]1CCC[NH+]1CC(=O)NCCc1ccccc1F
InChIInChI=1S/C19H24FN3O/c1-22-12-4-8-17(22)18-9-5-13-23(18)14-19(24)21-11-10-15-6-2-3-7-16(15)20/h2-4,6-8,12,18H,5,9-11,13-14H2,1H3,(H,21,24)/p+1/t18-/m0/s1
InChIKeyZVTNNGOWFQTARW-SFHVURJKSA-O
XLogP1.24
TPSA38.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
CID 8976486
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8857198
N-[2-(2-fluorophenyl)ethyl]propanamide
CID 22380876
2-(2-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 78792118
methyl (3S)-2-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693940
N-[2-(2-fluorophenyl)ethyl]-2-pyrrolidin-2-ylacetamide
CID 61371407
2-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 109000282
N-[2-(2,4-dichlorophenyl)ethyl]-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
CID 8973689
N-[2-(2-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 78792132
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8680105
N-[2-(2-fluorophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 8549219
N-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)acetamide
CID 78990913

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-[2-(2-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide (CID 8976478) is N-[2-(2-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[2-(2-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide is Cn1cccc1[C@@H]1CCC[NH+]1CC(=O)NCCc1ccccc1F.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is ZVTNNGOWFQTARW-SFHVURJKSA-O. The full InChI is InChI=1S/C19H24FN3O/c1-22-12-4-8-17(22)18-9-5-13-23(18)14-19(24)21-11-10-15-6-2-3-7-16(15)20/h2-4,6-8,12,18H,5,9-11,13-14H2,1H3,(H,21,24)/p+1/t18-/m0/s1.
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
N-[2-(2-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 330.43 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8976478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).