(E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one

C19H20N2O — CID 75407724

IUPAC(E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C19H20N2O/c22-19(9-8-17-7-4-11-20-14-17)21-12-10-18(15-21)13-16-5-2-1-3-6-16/h1-9,11,14,18H,10,12-13,15H2/b9-8+
InChIKeyAXXYDVNYWZKWPX-CMDGGOBGSA-N
MW292.38 g/mol
LogP3.19
Rot. Bonds4

About (E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one

(E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 75407724) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is (E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
PubChem CID75407724
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name(E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C19H20N2O/c22-19(9-8-17-7-4-11-20-14-17)21-12-10-18(15-21)13-16-5-2-1-3-6-16/h1-9,11,14,18H,10,12-13,15H2/b9-8+
InChIKeyAXXYDVNYWZKWPX-CMDGGOBGSA-N
XLogP3.19
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 103900724
(E)-1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 55064849
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 43170452
1-(3-pyridin-3-ylprop-2-enoyl)piperidine-4-carboxylic acid
CID 74865282
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
2-hydroxy-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
CID 110269394
(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
CID 84552569
(E)-3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132771672
3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 171147541
(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081
4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70736736
2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholin-2-yl]acetic acid
CID 66420956

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one (CID 75407724) is (E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1cccnc1)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of (E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is AXXYDVNYWZKWPX-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H20N2O/c22-19(9-8-17-7-4-11-20-14-17)21-12-10-18(15-21)13-16-5-2-1-3-6-16/h1-9,11,14,18H,10,12-13,15H2/b9-8+.
What are the key properties of (E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 292.38 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 75407724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).