2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

C27H32ClN3O3 — CID 6260339

IUPAC2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCC(C)(C)c1ccc2c(c1)N(CC(=O)NCCN1CCCC1)C(=O)/C(=C\c1ccc(Cl)cc1)O2
InChIInChI=1S/C27H32ClN3O3/c1-27(2,3)20-8-11-23-22(17-20)31(18-25(32)29-12-15-30-13-4-5-14-30)26(33)24(34-23)16-19-6-9-21(28)10-7-19/h6-11,16-17H,4-5,12-15,18H2,1-3H3,(H,29,32)/b24-16+
InChIKeyZEZOBVCUPLISHC-LFVJCYFKSA-N
MW482.02 g/mol
LogP4.62
Rot. Bonds6

About 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 6260339) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 g/mol. Its IUPAC name is 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID6260339
Molecular FormulaC27H32ClN3O3
Molecular Weight482.02 g/mol
Exact Mass481.21
IUPAC Name2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCC(C)(C)c1ccc2c(c1)N(CC(=O)NCCN1CCCC1)C(=O)/C(=C\c1ccc(Cl)cc1)O2
InChIInChI=1S/C27H32ClN3O3/c1-27(2,3)20-8-11-23-22(17-20)31(18-25(32)29-12-15-30-13-4-5-14-30)26(33)24(34-23)16-19-6-9-21(28)10-7-19/h6-11,16-17H,4-5,12-15,18H2,1-3H3,(H,29,32)/b24-16+
InChIKeyZEZOBVCUPLISHC-LFVJCYFKSA-N
XLogP4.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.02
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 6260339) is 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is CC(C)(C)c1ccc2c(c1)N(CC(=O)NCCN1CCCC1)C(=O)/C(=C\c1ccc(Cl)cc1)O2.
What is the InChIKey of 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is ZEZOBVCUPLISHC-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H32ClN3O3/c1-27(2,3)20-8-11-23-22(17-20)31(18-25(32)29-12-15-30-13-4-5-14-30)26(33)24(34-23)16-19-6-9-21(28)10-7-19/h6-11,16-17H,4-5,12-15,18H2,1-3H3,(H,29,32)/b24-16+.
What are the key properties of 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 482.02 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 6260339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).