2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide

C27H30N4O3 — CID 45197063

IUPAC2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
SMILESCc1ccccc1C1(CC(=O)N(C)CCc2cnn(C)c2)CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H30N4O3/c1-20-9-7-8-12-23(20)27(15-24(32)29(2)14-13-22-17-28-30(3)18-22)16-25(33)31(26(27)34)19-21-10-5-4-6-11-21/h4-12,17-18H,13-16,19H2,1-3H3
InChIKeyKUSGVXCGAZDBSJ-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.02
Rot. Bonds8

About 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide

2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide (PubChem CID 45197063) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
PubChem CID45197063
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
SMILESCc1ccccc1C1(CC(=O)N(C)CCc2cnn(C)c2)CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H30N4O3/c1-20-9-7-8-12-23(20)27(15-24(32)29(2)14-13-22-17-28-30(3)18-22)16-25(33)31(26(27)34)19-21-10-5-4-6-11-21/h4-12,17-18H,13-16,19H2,1-3H3
InChIKeyKUSGVXCGAZDBSJ-UHFFFAOYSA-N
XLogP3.02
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide (CID 45197063) is 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide is Cc1ccccc1C1(CC(=O)N(C)CCc2cnn(C)c2)CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
The InChIKey is KUSGVXCGAZDBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-20-9-7-8-12-23(20)27(15-24(32)29(2)14-13-22-17-28-30(3)18-22)16-25(33)31(26(27)34)19-21-10-5-4-6-11-21/h4-12,17-18H,13-16,19H2,1-3H3.
What are the key properties of 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide has a molecular weight of 458.56 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 45197063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).