(2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one

C17H17N3O3 — CID 28862793

IUPAC(2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(CCCO)C(=O)/C(=C\c1ccncc1)O2
InChIInChI=1S/C17H17N3O3/c18-13-2-3-15-14(11-13)20(8-1-9-21)17(22)16(23-15)10-12-4-6-19-7-5-12/h2-7,10-11,21H,1,8-9,18H2/b16-10+
InChIKeyGCIJPTQBLBZPDH-MHWRWJLKSA-N
MW311.34 g/mol
LogP1.81
Rot. Bonds4

About (2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one

(2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one (PubChem CID 28862793) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
PubChem CID28862793
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name(2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(CCCO)C(=O)/C(=C\c1ccncc1)O2
InChIInChI=1S/C17H17N3O3/c18-13-2-3-15-14(11-13)20(8-1-9-21)17(22)16(23-15)10-12-4-6-19-7-5-12/h2-7,10-11,21H,1,8-9,18H2/b16-10+
InChIKeyGCIJPTQBLBZPDH-MHWRWJLKSA-N
XLogP1.81
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E)-6-amino-4-(2-hydroxyethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862800
(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 28863817
(2E)-7-amino-4-pentyl-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862742
(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
CID 28863048
(2E)-7-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862727
(2E)-7-amino-4-(2-morpholin-4-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862718
(2E)-6-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28863092
(2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864372
(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28863050
(2E)-7-amino-4-(2-oxo-2-piperidin-1-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862773
(2E)-6-amino-4-(3-phenylpropyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862573
(2E)-6-amino-4-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863302

Frequently Asked Questions

What is the IUPAC name of (2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one (CID 28862793) is (2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one is Nc1ccc2c(c1)N(CCCO)C(=O)/C(=C\c1ccncc1)O2.
What is the InChIKey of (2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one?
The InChIKey is GCIJPTQBLBZPDH-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H17N3O3/c18-13-2-3-15-14(11-13)20(8-1-9-21)17(22)16(23-15)10-12-4-6-19-7-5-12/h2-7,10-11,21H,1,8-9,18H2/b16-10+.
What are the key properties of (2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one?
(2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one has a molecular weight of 311.34 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28862793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).