2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

C21H28N2O2S — CID 87016925

IUPAC2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCCN(CC(=O)N1CCCC1c1cccs1)C(C)c1cccc(OC)c1
InChIInChI=1S/C21H28N2O2S/c1-4-22(16(2)17-8-5-9-18(14-17)25-3)15-21(24)23-12-6-10-19(23)20-11-7-13-26-20/h5,7-9,11,13-14,16,19H,4,6,10,12,15H2,1-3H3
InChIKeyAVSQJOYOGGTPJR-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.50
Rot. Bonds7

About 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 87016925) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
PubChem CID87016925
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCCN(CC(=O)N1CCCC1c1cccs1)C(C)c1cccc(OC)c1
InChIInChI=1S/C21H28N2O2S/c1-4-22(16(2)17-8-5-9-18(14-17)25-3)15-21(24)23-12-6-10-19(23)20-11-7-13-26-20/h5,7-9,11,13-14,16,19H,4,6,10,12,15H2,1-3H3
InChIKeyAVSQJOYOGGTPJR-UHFFFAOYSA-N
XLogP4.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[(3-fluorophenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78808542
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78963103
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 25333430
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-(3-chlorophenoxy)propanoate
CID 55371148
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl] 2-(4-methoxyphenyl)acetate
CID 31939256
N-tert-butyl-2-[ethyl-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]acetamide
CID 51199584
N-(3,5-dimethoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 20895956
ethyl 2-[benzyl-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]acetate
CID 86854600

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (CID 87016925) is 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is CCN(CC(=O)N1CCCC1c1cccs1)C(C)c1cccc(OC)c1.
What is the InChIKey of 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is AVSQJOYOGGTPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-4-22(16(2)17-8-5-9-18(14-17)25-3)15-21(24)23-12-6-10-19(23)20-11-7-13-26-20/h5,7-9,11,13-14,16,19H,4,6,10,12,15H2,1-3H3.
What are the key properties of 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 372.53 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 87016925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).