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

C23H21N3O2 — CID 28862573

IUPAC(2E)-6-amino-4-(3-phenylpropyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(CCCc1ccccc1)C(=O)/C(=C\c1ccccn1)O2
InChIInChI=1S/C23H21N3O2/c24-18-11-12-21-20(15-18)26(14-6-9-17-7-2-1-3-8-17)23(27)22(28-21)16-19-10-4-5-13-25-19/h1-5,7-8,10-13,15-16H,6,9,14,24H2/b22-16+
InChIKeyLPJJXMIFPLJNKN-CJLVFECKSA-N
MW371.44 g/mol
LogP4.06
Rot. Bonds5

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

(2E)-6-amino-4-(3-phenylpropyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one (PubChem CID 28862573) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (2E)-6-amino-4-(3-phenylpropyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-6-amino-4-(3-phenylpropyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
PubChem CID28862573
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name(2E)-6-amino-4-(3-phenylpropyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(CCCc1ccccc1)C(=O)/C(=C\c1ccccn1)O2
InChIInChI=1S/C23H21N3O2/c24-18-11-12-21-20(15-18)26(14-6-9-17-7-2-1-3-8-17)23(27)22(28-21)16-19-10-4-5-13-25-19/h1-5,7-8,10-13,15-16H,6,9,14,24H2/b22-16+
InChIKeyLPJJXMIFPLJNKN-CJLVFECKSA-N
XLogP4.06
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862559
(2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862471
(2E)-7-amino-4-pentyl-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862507
(2E)-6-amino-4-(2-morpholin-4-yl-2-oxoethyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862606
2-[(2E)-6-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide
CID 28862598
(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
CID 28863048
(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862516
(2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862793
(2E)-6-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28863092
(2E)-6-amino-4-(2-hydroxyethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862800
(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28863050
2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
CID 28862526

Frequently Asked Questions

What is the IUPAC name of (2E)-6-amino-4-(3-phenylpropyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-6-amino-4-(3-phenylpropyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one (CID 28862573) is (2E)-6-amino-4-(3-phenylpropyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-6-amino-4-(3-phenylpropyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-6-amino-4-(3-phenylpropyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one is Nc1ccc2c(c1)N(CCCc1ccccc1)C(=O)/C(=C\c1ccccn1)O2.
What is the InChIKey of (2E)-6-amino-4-(3-phenylpropyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one?
The InChIKey is LPJJXMIFPLJNKN-CJLVFECKSA-N. The full InChI is InChI=1S/C23H21N3O2/c24-18-11-12-21-20(15-18)26(14-6-9-17-7-2-1-3-8-17)23(27)22(28-21)16-19-10-4-5-13-25-19/h1-5,7-8,10-13,15-16H,6,9,14,24H2/b22-16+.
What are the key properties of (2E)-6-amino-4-(3-phenylpropyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one?
(2E)-6-amino-4-(3-phenylpropyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one has a molecular weight of 371.44 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-amino-4-(3-phenylpropyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28862573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).