2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

C21H26N2OS — CID 55591125

IUPAC2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCc1ccc(CN(CC(=O)N2CCCC2c2cccs2)C2CC2)cc1
InChIInChI=1S/C21H26N2OS/c1-16-6-8-17(9-7-16)14-22(18-10-11-18)15-21(24)23-12-2-4-19(23)20-5-3-13-25-20/h3,5-9,13,18-19H,2,4,10-12,14-15H2,1H3
InChIKeyQIQNDNITCGDKSU-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.38
Rot. Bonds6

About 2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 55591125) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
PubChem CID55591125
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCc1ccc(CN(CC(=O)N2CCCC2c2cccs2)C2CC2)cc1
InChIInChI=1S/C21H26N2OS/c1-16-6-8-17(9-7-16)14-22(18-10-11-18)15-21(24)23-12-2-4-19(23)20-5-3-13-25-20/h3,5-9,13,18-19H,2,4,10-12,14-15H2,1H3
InChIKeyQIQNDNITCGDKSU-UHFFFAOYSA-N
XLogP4.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[benzyl-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]acetate
CID 86854600
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78808245
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-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate
CID 47007738
2-[ethyl-[(3-fluorophenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78808542
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
2-[methyl(pyrrolidin-2-ylmethyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 106613554
3-methyl-N-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-phenylbenzenesulfonamide
CID 78881149
1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 50747412
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (CID 55591125) is 2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is Cc1ccc(CN(CC(=O)N2CCCC2c2cccs2)C2CC2)cc1.
What is the InChIKey of 2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is QIQNDNITCGDKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-16-6-8-17(9-7-16)14-22(18-10-11-18)15-21(24)23-12-2-4-19(23)20-5-3-13-25-20/h3,5-9,13,18-19H,2,4,10-12,14-15H2,1H3.
What are the key properties of 2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 354.52 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 55591125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).