1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one

C19H21NO — CID 59741196

IUPAC1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CC2CCN(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C19H21NO/c1-15-7-9-16(10-8-15)13-18-11-12-20(19(18)21)14-17-5-3-2-4-6-17/h2-10,18H,11-14H2,1H3
InChIKeySCXYNPKBXLFJOD-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.59
Rot. Bonds4

About 1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one

1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 59741196) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID59741196
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CC2CCN(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C19H21NO/c1-15-7-9-16(10-8-15)13-18-11-12-20(19(18)21)14-17-5-3-2-4-6-17/h2-10,18H,11-14H2,1H3
InChIKeySCXYNPKBXLFJOD-UHFFFAOYSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one (CID 59741196) is 1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one is Cc1ccc(CC2CCN(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is SCXYNPKBXLFJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-15-7-9-16(10-8-15)13-18-11-12-20(19(18)21)14-17-5-3-2-4-6-17/h2-10,18H,11-14H2,1H3.
What are the key properties of 1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one?
1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 279.38 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 59741196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).