(2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C23H24ClN3O4 — CID 46296698

IUPAC(2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1Nc2cc(C(=O)NCCCN3CCOCC3)ccc2O/C1=C/c1ccccc1Cl
InChIInChI=1S/C23H24ClN3O4/c24-18-5-2-1-4-16(18)15-21-23(29)26-19-14-17(6-7-20(19)31-21)22(28)25-8-3-9-27-10-12-30-13-11-27/h1-2,4-7,14-15H,3,8-13H2,(H,25,28)(H,26,29)/b21-15+
InChIKeyFNTJHYFTZDBUFY-RCCKNPSSSA-N
MW441.92 g/mol
LogP3.16
Rot. Bonds6

About (2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide

(2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 46296698) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is (2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID46296698
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name(2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1Nc2cc(C(=O)NCCCN3CCOCC3)ccc2O/C1=C/c1ccccc1Cl
InChIInChI=1S/C23H24ClN3O4/c24-18-5-2-1-4-16(18)15-21-23(29)26-19-14-17(6-7-20(19)31-21)22(28)25-8-3-9-27-10-12-30-13-11-27/h1-2,4-7,14-15H,3,8-13H2,(H,25,28)(H,26,29)/b21-15+
InChIKeyFNTJHYFTZDBUFY-RCCKNPSSSA-N
XLogP3.16
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296737
(2Z)-2-[(2-chlorophenyl)methylidene]-6-(morpholine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296703
(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296761
(2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296654
(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296576
(2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296693
(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296715
(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(2R)-2-phenylpropyl]-4H-1,4-benzoxazine-6-carboxamide
CID 92867447
(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 92867443
3,4-dichloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 3328171
(2Z)-2-[(2-chlorophenyl)methylidene]-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296744
3-hydroxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43236314

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 46296698) is (2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide is O=C1Nc2cc(C(=O)NCCCN3CCOCC3)ccc2O/C1=C/c1ccccc1Cl.
What is the InChIKey of (2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is FNTJHYFTZDBUFY-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c24-18-5-2-1-4-16(18)15-21-23(29)26-19-14-17(6-7-20(19)31-21)22(28)25-8-3-9-27-10-12-30-13-11-27/h1-2,4-7,14-15H,3,8-13H2,(H,25,28)(H,26,29)/b21-15+.
What are the key properties of (2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
(2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 441.92 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 46296698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).