(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one

C18H20N4O2 — CID 28862559

IUPAC(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
SMILESCN(C)CCN1C(=O)/C(=C\c2ccccn2)Oc2ccc(N)cc21
InChIInChI=1S/C18H20N4O2/c1-21(2)9-10-22-15-11-13(19)6-7-16(15)24-17(18(22)23)12-14-5-3-4-8-20-14/h3-8,11-12H,9-10,19H2,1-2H3/b17-12+
InChIKeyWBEHEKYVAAOMBC-SFQUDFHCSA-N
MW324.38 g/mol
LogP1.99
Rot. Bonds4

About (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one

(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one (PubChem CID 28862559) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
PubChem CID28862559
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
SMILESCN(C)CCN1C(=O)/C(=C\c2ccccn2)Oc2ccc(N)cc21
InChIInChI=1S/C18H20N4O2/c1-21(2)9-10-22-15-11-13(19)6-7-16(15)24-17(18(22)23)12-14-5-3-4-8-20-14/h3-8,11-12H,9-10,19H2,1-2H3/b17-12+
InChIKeyWBEHEKYVAAOMBC-SFQUDFHCSA-N
XLogP1.99
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one (CID 28862559) is (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one is CN(C)CCN1C(=O)/C(=C\c2ccccn2)Oc2ccc(N)cc21.
What is the InChIKey of (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one?
The InChIKey is WBEHEKYVAAOMBC-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-21(2)9-10-22-15-11-13(19)6-7-16(15)24-17(18(22)23)12-14-5-3-4-8-20-14/h3-8,11-12H,9-10,19H2,1-2H3/b17-12+.
What are the key properties of (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one?
(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one has a molecular weight of 324.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28862559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).