(2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one

C21H24N2O2 — CID 28864188

IUPAC(2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one
SMILESCCc1ccc(/C=C2/Oc3ccc(C)cc3N(CCCN)C2=O)cc1
InChIInChI=1S/C21H24N2O2/c1-3-16-6-8-17(9-7-16)14-20-21(24)23(12-4-11-22)18-13-15(2)5-10-19(18)25-20/h5-10,13-14H,3-4,11-12,22H2,1-2H3/b20-14+
InChIKeyDNJRDLCLZDHMGV-XSFVSMFZSA-N
MW336.44 g/mol
LogP3.67
Rot. Bonds5

About (2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one

(2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one (PubChem CID 28864188) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one
PubChem CID28864188
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one
SMILESCCc1ccc(/C=C2/Oc3ccc(C)cc3N(CCCN)C2=O)cc1
InChIInChI=1S/C21H24N2O2/c1-3-16-6-8-17(9-7-16)14-20-21(24)23(12-4-11-22)18-13-15(2)5-10-19(18)25-20/h5-10,13-14H,3-4,11-12,22H2,1-2H3/b20-14+
InChIKeyDNJRDLCLZDHMGV-XSFVSMFZSA-N
XLogP3.67
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863996
(2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one
CID 28862936
(2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863395
(2E)-6-amino-4-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863302
2-[(2E)-2-[(4-chlorophenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28863751
(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
CID 28863048
2-[(2E)-6-amino-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28864251
2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28862926
(2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863772
(2E)-4-(3-aminopropyl)-6-chloro-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864355
2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid
CID 28863382
(2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864361

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one (CID 28864188) is (2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one is CCc1ccc(/C=C2/Oc3ccc(C)cc3N(CCCN)C2=O)cc1.
What is the InChIKey of (2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one?
The InChIKey is DNJRDLCLZDHMGV-XSFVSMFZSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-3-16-6-8-17(9-7-16)14-20-21(24)23(12-4-11-22)18-13-15(2)5-10-19(18)25-20/h5-10,13-14H,3-4,11-12,22H2,1-2H3/b20-14+.
What are the key properties of (2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one?
(2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one has a molecular weight of 336.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 28864188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).