4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-3-pyrrol-1-yl-1H-pyridin-2-one

C21H24N2O — CID 6320552

IUPAC4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-3-pyrrol-1-yl-1H-pyridin-2-one
SMILESCCc1c(C)[nH]c(=O)c(-n2cccc2)c1Cc1cc(C)cc(C)c1
InChIInChI=1S/C21H24N2O/c1-5-18-16(4)22-21(24)20(23-8-6-7-9-23)19(18)13-17-11-14(2)10-15(3)12-17/h6-12H,5,13H2,1-4H3,(H,22,24)
InChIKeyPURFEOGTUNSLNC-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.24
Rot. Bonds4

About 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-3-pyrrol-1-yl-1H-pyridin-2-one

4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-3-pyrrol-1-yl-1H-pyridin-2-one (PubChem CID 6320552) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-3-pyrrol-1-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-3-pyrrol-1-yl-1H-pyridin-2-one
PubChem CID6320552
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-3-pyrrol-1-yl-1H-pyridin-2-one
SMILESCCc1c(C)[nH]c(=O)c(-n2cccc2)c1Cc1cc(C)cc(C)c1
InChIInChI=1S/C21H24N2O/c1-5-18-16(4)22-21(24)20(23-8-6-7-9-23)19(18)13-17-11-14(2)10-15(3)12-17/h6-12H,5,13H2,1-4H3,(H,22,24)
InChIKeyPURFEOGTUNSLNC-UHFFFAOYSA-N
XLogP4.24
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-3-pyrrol-1-yl-1H-pyridin-2-one?
The IUPAC name of 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-3-pyrrol-1-yl-1H-pyridin-2-one (CID 6320552) is 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-3-pyrrol-1-yl-1H-pyridin-2-one.
What is the SMILES notation for 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-3-pyrrol-1-yl-1H-pyridin-2-one?
The canonical SMILES for 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-3-pyrrol-1-yl-1H-pyridin-2-one is CCc1c(C)[nH]c(=O)c(-n2cccc2)c1Cc1cc(C)cc(C)c1.
What is the InChIKey of 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-3-pyrrol-1-yl-1H-pyridin-2-one?
The InChIKey is PURFEOGTUNSLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-5-18-16(4)22-21(24)20(23-8-6-7-9-23)19(18)13-17-11-14(2)10-15(3)12-17/h6-12H,5,13H2,1-4H3,(H,22,24).
What are the key properties of 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-3-pyrrol-1-yl-1H-pyridin-2-one?
4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-3-pyrrol-1-yl-1H-pyridin-2-one has a molecular weight of 320.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-3-pyrrol-1-yl-1H-pyridin-2-one is sourced from PubChem (CID 6320552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).