(2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one

C18H20N2O3 — CID 28862110

IUPAC(2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one
SMILESCCCCCN1C(=O)/C(=C\c2ccco2)Oc2ccc(N)cc21
InChIInChI=1S/C18H20N2O3/c1-2-3-4-9-20-15-11-13(19)7-8-16(15)23-17(18(20)21)12-14-6-5-10-22-14/h5-8,10-12H,2-4,9,19H2,1H3/b17-12+
InChIKeyFWTOLOMVQNQEJP-SFQUDFHCSA-N
MW312.37 g/mol
LogP3.82
Rot. Bonds5

About (2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one

(2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one (PubChem CID 28862110) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one
PubChem CID28862110
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one
SMILESCCCCCN1C(=O)/C(=C\c2ccco2)Oc2ccc(N)cc21
InChIInChI=1S/C18H20N2O3/c1-2-3-4-9-20-15-11-13(19)7-8-16(15)23-17(18(20)21)12-14-6-5-10-22-14/h5-8,10-12H,2-4,9,19H2,1H3/b17-12+
InChIKeyFWTOLOMVQNQEJP-SFQUDFHCSA-N
XLogP3.82
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
CID 28863048
(2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 28862036
(2E)-7-amino-4-pentyl-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862742
(2E)-7-amino-4-pentyl-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862507
(2E)-6-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28863092
2-[(2E)-2-(furan-2-ylmethylidene)-6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28862159
(2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862793
(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862329
2-[(2E)-6-amino-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28864251
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
(2E)-6-amino-4-(3-phenylpropyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862573
(2E)-7-amino-4-propyl-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862313

Frequently Asked Questions

What is the IUPAC name of (2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one (CID 28862110) is (2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one is CCCCCN1C(=O)/C(=C\c2ccco2)Oc2ccc(N)cc21.
What is the InChIKey of (2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one?
The InChIKey is FWTOLOMVQNQEJP-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-2-3-4-9-20-15-11-13(19)7-8-16(15)23-17(18(20)21)12-14-6-5-10-22-14/h5-8,10-12H,2-4,9,19H2,1H3/b17-12+.
What are the key properties of (2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one?
(2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one has a molecular weight of 312.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 28862110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).