3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide

C22H25N3O — CID 54472252

IUPAC3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide
SMILESCc1ccc(C(=CCN2CCCC2)c2cccc(C=CC(N)=O)n2)cc1
InChIInChI=1S/C22H25N3O/c1-17-7-9-18(10-8-17)20(13-16-25-14-2-3-15-25)21-6-4-5-19(24-21)11-12-22(23)26/h4-13H,2-3,14-16H2,1H3,(H2,23,26)
InChIKeyXJDSHGFTYGOENU-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.42
Rot. Bonds6

About 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide

3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide (PubChem CID 54472252) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide
PubChem CID54472252
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide
SMILESCc1ccc(C(=CCN2CCCC2)c2cccc(C=CC(N)=O)n2)cc1
InChIInChI=1S/C22H25N3O/c1-17-7-9-18(10-8-17)20(13-16-25-14-2-3-15-25)21-6-4-5-19(24-21)11-12-22(23)26/h4-13H,2-3,14-16H2,1H3,(H2,23,26)
InChIKeyXJDSHGFTYGOENU-UHFFFAOYSA-N
XLogP3.42
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide (CID 54472252) is 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide is Cc1ccc(C(=CCN2CCCC2)c2cccc(C=CC(N)=O)n2)cc1.
What is the InChIKey of 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide?
The InChIKey is XJDSHGFTYGOENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-17-7-9-18(10-8-17)20(13-16-25-14-2-3-15-25)21-6-4-5-19(24-21)11-12-22(23)26/h4-13H,2-3,14-16H2,1H3,(H2,23,26).
What are the key properties of 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide?
3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide has a molecular weight of 347.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 54472252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).