4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(3-propan-2-yloxypropyl)benzamide

C22H24N2O4 — CID 46373032

IUPAC4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(3-propan-2-yloxypropyl)benzamide
SMILESCC(C)OCCCNC(=O)c1ccc(/C=C2\Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C22H24N2O4/c1-15(2)27-13-5-12-23-21(25)17-10-8-16(9-11-17)14-20-22(26)24-18-6-3-4-7-19(18)28-20/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,23,25)(H,24,26)/b20-14-
InChIKeyJKDWILLGROKPSL-ZHZULCJRSA-N
MW380.44 g/mol
LogP3.60
Rot. Bonds7

About 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(3-propan-2-yloxypropyl)benzamide

4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(3-propan-2-yloxypropyl)benzamide (PubChem CID 46373032) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(3-propan-2-yloxypropyl)benzamide.

Molecular Properties

Compound Name4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(3-propan-2-yloxypropyl)benzamide
PubChem CID46373032
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(3-propan-2-yloxypropyl)benzamide
SMILESCC(C)OCCCNC(=O)c1ccc(/C=C2\Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C22H24N2O4/c1-15(2)27-13-5-12-23-21(25)17-10-8-16(9-11-17)14-20-22(26)24-18-6-3-4-7-19(18)28-20/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,23,25)(H,24,26)/b20-14-
InChIKeyJKDWILLGROKPSL-ZHZULCJRSA-N
XLogP3.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(3-propan-2-yloxypropyl)benzamide with MolForge

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Related Compounds

4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(1-phenylethyl)benzamide
CID 46373088
N-(furan-2-ylmethyl)-4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 6296213
4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 46373351
4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 4053836
N-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 5179691
4-phenoxy-N-(3-propan-2-yloxypropyl)benzamide
CID 4825822
(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-propyl-4H-1,4-benzoxazine-6-carboxamide
CID 46296534
(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296552
ethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate
CID 45107092
(2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 143664879
4-methyl-N-(3-propan-2-yloxypropyl)benzamide
CID 58973544
(2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 53212378

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(3-propan-2-yloxypropyl)benzamide?
The IUPAC name of 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(3-propan-2-yloxypropyl)benzamide (CID 46373032) is 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(3-propan-2-yloxypropyl)benzamide.
What is the SMILES notation for 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(3-propan-2-yloxypropyl)benzamide?
The canonical SMILES for 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(3-propan-2-yloxypropyl)benzamide is CC(C)OCCCNC(=O)c1ccc(/C=C2\Oc3ccccc3NC2=O)cc1.
What is the InChIKey of 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(3-propan-2-yloxypropyl)benzamide?
The InChIKey is JKDWILLGROKPSL-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15(2)27-13-5-12-23-21(25)17-10-8-16(9-11-17)14-20-22(26)24-18-6-3-4-7-19(18)28-20/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,23,25)(H,24,26)/b20-14-.
What are the key properties of 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(3-propan-2-yloxypropyl)benzamide?
4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(3-propan-2-yloxypropyl)benzamide has a molecular weight of 380.44 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(3-propan-2-yloxypropyl)benzamide is sourced from PubChem (CID 46373032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).