(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one

C19H20N2O2 — CID 28863048

IUPAC(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
SMILESCCCCN1C(=O)/C(=C\c2ccccc2)Oc2ccc(N)cc21
InChIInChI=1S/C19H20N2O2/c1-2-3-11-21-16-13-15(20)9-10-17(16)23-18(19(21)22)12-14-7-5-4-6-8-14/h4-10,12-13H,2-3,11,20H2,1H3/b18-12+
InChIKeyAYUJFLOLSWPMGD-LDADJPATSA-N
MW308.38 g/mol
LogP3.84
Rot. Bonds4

About (2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one

(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one (PubChem CID 28863048) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
PubChem CID28863048
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
SMILESCCCCN1C(=O)/C(=C\c2ccccc2)Oc2ccc(N)cc21
InChIInChI=1S/C19H20N2O2/c1-2-3-11-21-16-13-15(20)9-10-17(16)23-18(19(21)22)12-14-7-5-4-6-8-14/h4-10,12-13H,2-3,11,20H2,1H3/b18-12+
InChIKeyAYUJFLOLSWPMGD-LDADJPATSA-N
XLogP3.84
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one (CID 28863048) is (2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one is CCCCN1C(=O)/C(=C\c2ccccc2)Oc2ccc(N)cc21.
What is the InChIKey of (2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one?
The InChIKey is AYUJFLOLSWPMGD-LDADJPATSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-2-3-11-21-16-13-15(20)9-10-17(16)23-18(19(21)22)12-14-7-5-4-6-8-14/h4-10,12-13H,2-3,11,20H2,1H3/b18-12+.
What are the key properties of (2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one?
(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one has a molecular weight of 308.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 28863048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).