5-[[benzyl(2-hydroxyethyl)amino]methyl]-3-prop-2-ynylpyrrolidin-2-one

C17H22N2O2 — CID 175110365

IUPAC5-[[benzyl(2-hydroxyethyl)amino]methyl]-3-prop-2-ynylpyrrolidin-2-one
SMILESC#CCC1CC(CN(CCO)Cc2ccccc2)NC1=O
InChIInChI=1S/C17H22N2O2/c1-2-6-15-11-16(18-17(15)21)13-19(9-10-20)12-14-7-4-3-5-8-14/h1,3-5,7-8,15-16,20H,6,9-13H2,(H,18,21)
InChIKeyJWFQHPJBPZLXOP-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.01
Rot. Bonds7

About 5-[[benzyl(2-hydroxyethyl)amino]methyl]-3-prop-2-ynylpyrrolidin-2-one

5-[[benzyl(2-hydroxyethyl)amino]methyl]-3-prop-2-ynylpyrrolidin-2-one (PubChem CID 175110365) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 5-[[benzyl(2-hydroxyethyl)amino]methyl]-3-prop-2-ynylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[[benzyl(2-hydroxyethyl)amino]methyl]-3-prop-2-ynylpyrrolidin-2-one
PubChem CID175110365
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name5-[[benzyl(2-hydroxyethyl)amino]methyl]-3-prop-2-ynylpyrrolidin-2-one
SMILESC#CCC1CC(CN(CCO)Cc2ccccc2)NC1=O
InChIInChI=1S/C17H22N2O2/c1-2-6-15-11-16(18-17(15)21)13-19(9-10-20)12-14-7-4-3-5-8-14/h1,3-5,7-8,15-16,20H,6,9-13H2,(H,18,21)
InChIKeyJWFQHPJBPZLXOP-UHFFFAOYSA-N
XLogP1.01
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(2R,4R)-4-[[benzyl(2-hydroxyethyl)amino]methyl]-2-prop-2-ynylcyclopentan-1-one
CID 159517709
(5R)-5-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrolidin-2-one
CID 66865389
3-[[benzyl(2-hydroxyethyl)amino]methyl]oxan-4-one
CID 103057747
5-[[benzyl(2-hydroxyethyl)amino]methyl]-1,3-oxazolidin-2-one
CID 60706787
2-[[benzyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid
CID 175063335
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one
CID 11830950
4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid
CID 106617921
2-[benzyl-[(4-fluorophenyl)methyl]amino]ethanol
CID 14800643
2-[benzyl-[(4-bromophenyl)methyl]amino]ethanol;hydrochloride
CID 2845478
2-[2-phenylethyl(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106606786
2-[benzyl(2-fluoroethyl)amino]ethanol
CID 80601443

Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl(2-hydroxyethyl)amino]methyl]-3-prop-2-ynylpyrrolidin-2-one?
The IUPAC name of 5-[[benzyl(2-hydroxyethyl)amino]methyl]-3-prop-2-ynylpyrrolidin-2-one (CID 175110365) is 5-[[benzyl(2-hydroxyethyl)amino]methyl]-3-prop-2-ynylpyrrolidin-2-one.
What is the SMILES notation for 5-[[benzyl(2-hydroxyethyl)amino]methyl]-3-prop-2-ynylpyrrolidin-2-one?
The canonical SMILES for 5-[[benzyl(2-hydroxyethyl)amino]methyl]-3-prop-2-ynylpyrrolidin-2-one is C#CCC1CC(CN(CCO)Cc2ccccc2)NC1=O.
What is the InChIKey of 5-[[benzyl(2-hydroxyethyl)amino]methyl]-3-prop-2-ynylpyrrolidin-2-one?
The InChIKey is JWFQHPJBPZLXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-6-15-11-16(18-17(15)21)13-19(9-10-20)12-14-7-4-3-5-8-14/h1,3-5,7-8,15-16,20H,6,9-13H2,(H,18,21).
What are the key properties of 5-[[benzyl(2-hydroxyethyl)amino]methyl]-3-prop-2-ynylpyrrolidin-2-one?
5-[[benzyl(2-hydroxyethyl)amino]methyl]-3-prop-2-ynylpyrrolidin-2-one has a molecular weight of 286.37 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl(2-hydroxyethyl)amino]methyl]-3-prop-2-ynylpyrrolidin-2-one is sourced from PubChem (CID 175110365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).