(2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one

C19H19ClN2O2 — CID 28863772

IUPAC(2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one
SMILESNCCCCN1C(=O)/C(=C\c2ccc(Cl)cc2)Oc2ccccc21
InChIInChI=1S/C19H19ClN2O2/c20-15-9-7-14(8-10-15)13-18-19(23)22(12-4-3-11-21)16-5-1-2-6-17(16)24-18/h1-2,5-10,13H,3-4,11-12,21H2/b18-13+
InChIKeyBHYOPSUWVLCYCB-QGOAFFKASA-N
MW342.83 g/mol
LogP3.85
Rot. Bonds5

About (2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one

(2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one (PubChem CID 28863772) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is (2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one
PubChem CID28863772
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Name(2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one
SMILESNCCCCN1C(=O)/C(=C\c2ccc(Cl)cc2)Oc2ccccc21
InChIInChI=1S/C19H19ClN2O2/c20-15-9-7-14(8-10-15)13-18-19(23)22(12-4-3-11-21)16-5-1-2-6-17(16)24-18/h1-2,5-10,13H,3-4,11-12,21H2/b18-13+
InChIKeyBHYOPSUWVLCYCB-QGOAFFKASA-N
XLogP3.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(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)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864361
3-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 28863327
(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 28863817
N-benzyl-4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 46373723
(2E)-4-(3-aminopropyl)-6-chloro-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864355
(2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862471
4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46373759
(2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one
CID 28864188
(2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863996
N-[2-(4-chlorophenyl)ethyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 46249948

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one (CID 28863772) is (2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one is NCCCCN1C(=O)/C(=C\c2ccc(Cl)cc2)Oc2ccccc21.
What is the InChIKey of (2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one?
The InChIKey is BHYOPSUWVLCYCB-QGOAFFKASA-N. The full InChI is InChI=1S/C19H19ClN2O2/c20-15-9-7-14(8-10-15)13-18-19(23)22(12-4-3-11-21)16-5-1-2-6-17(16)24-18/h1-2,5-10,13H,3-4,11-12,21H2/b18-13+.
What are the key properties of (2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one?
(2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one has a molecular weight of 342.83 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one is sourced from PubChem (CID 28863772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).