ethyl (2E)-2-[1-[(4-methylphenyl)methyl]-4-[(4-methylphenyl)methylamino]-5-oxopyrrolidin-2-ylidene]acetate

C24H28N2O3 — CID 162645613

IUPACethyl (2E)-2-[1-[(4-methylphenyl)methyl]-4-[(4-methylphenyl)methylamino]-5-oxopyrrolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(NCc2ccc(C)cc2)C(=O)N1Cc1ccc(C)cc1
InChIInChI=1S/C24H28N2O3/c1-4-29-23(27)14-21-13-22(25-15-19-9-5-17(2)6-10-19)24(28)26(21)16-20-11-7-18(3)8-12-20/h5-12,14,22,25H,4,13,15-16H2,1-3H3/b21-14+
InChIKeyBGSGHWPLPTVPPF-KGENOOAVSA-N
MW392.50 g/mol
LogP3.64
Rot. Bonds7

About ethyl (2E)-2-[1-[(4-methylphenyl)methyl]-4-[(4-methylphenyl)methylamino]-5-oxopyrrolidin-2-ylidene]acetate

ethyl (2E)-2-[1-[(4-methylphenyl)methyl]-4-[(4-methylphenyl)methylamino]-5-oxopyrrolidin-2-ylidene]acetate (PubChem CID 162645613) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl (2E)-2-[1-[(4-methylphenyl)methyl]-4-[(4-methylphenyl)methylamino]-5-oxopyrrolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[1-[(4-methylphenyl)methyl]-4-[(4-methylphenyl)methylamino]-5-oxopyrrolidin-2-ylidene]acetate
PubChem CID162645613
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Nameethyl (2E)-2-[1-[(4-methylphenyl)methyl]-4-[(4-methylphenyl)methylamino]-5-oxopyrrolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(NCc2ccc(C)cc2)C(=O)N1Cc1ccc(C)cc1
InChIInChI=1S/C24H28N2O3/c1-4-29-23(27)14-21-13-22(25-15-19-9-5-17(2)6-10-19)24(28)26(21)16-20-11-7-18(3)8-12-20/h5-12,14,22,25H,4,13,15-16H2,1-3H3/b21-14+
InChIKeyBGSGHWPLPTVPPF-KGENOOAVSA-N
XLogP3.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl (2E)-2-[1-[(4-methylphenyl)methyl]-4-[(4-methylphenyl)methylamino]-5-oxopyrrolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[1-[(4-methylphenyl)methyl]-4-[(4-methylphenyl)methylamino]-5-oxopyrrolidin-2-ylidene]acetate (CID 162645613) is ethyl (2E)-2-[1-[(4-methylphenyl)methyl]-4-[(4-methylphenyl)methylamino]-5-oxopyrrolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[1-[(4-methylphenyl)methyl]-4-[(4-methylphenyl)methylamino]-5-oxopyrrolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[1-[(4-methylphenyl)methyl]-4-[(4-methylphenyl)methylamino]-5-oxopyrrolidin-2-ylidene]acetate is CCOC(=O)/C=C1\CC(NCc2ccc(C)cc2)C(=O)N1Cc1ccc(C)cc1.
What is the InChIKey of ethyl (2E)-2-[1-[(4-methylphenyl)methyl]-4-[(4-methylphenyl)methylamino]-5-oxopyrrolidin-2-ylidene]acetate?
The InChIKey is BGSGHWPLPTVPPF-KGENOOAVSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-4-29-23(27)14-21-13-22(25-15-19-9-5-17(2)6-10-19)24(28)26(21)16-20-11-7-18(3)8-12-20/h5-12,14,22,25H,4,13,15-16H2,1-3H3/b21-14+.
What are the key properties of ethyl (2E)-2-[1-[(4-methylphenyl)methyl]-4-[(4-methylphenyl)methylamino]-5-oxopyrrolidin-2-ylidene]acetate?
ethyl (2E)-2-[1-[(4-methylphenyl)methyl]-4-[(4-methylphenyl)methylamino]-5-oxopyrrolidin-2-ylidene]acetate has a molecular weight of 392.50 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[1-[(4-methylphenyl)methyl]-4-[(4-methylphenyl)methylamino]-5-oxopyrrolidin-2-ylidene]acetate is sourced from PubChem (CID 162645613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).