N-ethyl-2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide

C18H19N3O3 — CID 75795774

IUPACN-ethyl-2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide
SMILESCCN(Cc1ccncc1)C(=O)C1(C)Oc2ccccc2NC1=O
InChIInChI=1S/C18H19N3O3/c1-3-21(12-13-8-10-19-11-9-13)17(23)18(2)16(22)20-14-6-4-5-7-15(14)24-18/h4-11H,3,12H2,1-2H3,(H,20,22)
InChIKeyFJMXHIMKQZXCNR-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.22
Rot. Bonds4

About N-ethyl-2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide

N-ethyl-2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75795774) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-ethyl-2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75795774
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC NameN-ethyl-2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide
SMILESCCN(Cc1ccncc1)C(=O)C1(C)Oc2ccccc2NC1=O
InChIInChI=1S/C18H19N3O3/c1-3-21(12-13-8-10-19-11-9-13)17(23)18(2)16(22)20-14-6-4-5-7-15(14)24-18/h4-11H,3,12H2,1-2H3,(H,20,22)
InChIKeyFJMXHIMKQZXCNR-UHFFFAOYSA-N
XLogP2.22
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-ethyl-2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide (CID 75795774) is N-ethyl-2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-ethyl-2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-ethyl-2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide is CCN(Cc1ccncc1)C(=O)C1(C)Oc2ccccc2NC1=O.
What is the InChIKey of N-ethyl-2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is FJMXHIMKQZXCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-3-21(12-13-8-10-19-11-9-13)17(23)18(2)16(22)20-14-6-4-5-7-15(14)24-18/h4-11H,3,12H2,1-2H3,(H,20,22).
What are the key properties of N-ethyl-2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide?
N-ethyl-2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75795774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).