(2S)-4-(4-ethoxy-3-nitrobenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H19N3O6 — CID 8946795

IUPAC(2S)-4-(4-ethoxy-3-nitrobenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O6/c1-3-27-15-9-8-12(10-14(15)22(25)26)19(24)21-11-17(18(23)20-2)28-16-7-5-4-6-13(16)21/h4-10,17H,3,11H2,1-2H3,(H,20,23)/t17-/m0/s1
InChIKeyWPJHOZXPSPPKHW-KRWDZBQOSA-N
MW385.38 g/mol
LogP2.15
Rot. Bonds5

About (2S)-4-(4-ethoxy-3-nitrobenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-(4-ethoxy-3-nitrobenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8946795) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is (2S)-4-(4-ethoxy-3-nitrobenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(4-ethoxy-3-nitrobenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8946795
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name(2S)-4-(4-ethoxy-3-nitrobenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O6/c1-3-27-15-9-8-12(10-14(15)22(25)26)19(24)21-11-17(18(23)20-2)28-16-7-5-4-6-13(16)21/h4-10,17H,3,11H2,1-2H3,(H,20,23)/t17-/m0/s1
InChIKeyWPJHOZXPSPPKHW-KRWDZBQOSA-N
XLogP2.15
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-[4-(ethylsulfamoyl)benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946502
(2R)-4-(4-tert-butylbenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945213
(2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946622
(2S)-4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945493
N-methyl-4-[2-(4-nitrophenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51232901
(2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946371
(2S)-4-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945998
(2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946146
(2R)-4-[4-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946566
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
(2S)-4-[2-(2,4-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 37009551

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-ethoxy-3-nitrobenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-(4-ethoxy-3-nitrobenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8946795) is (2S)-4-(4-ethoxy-3-nitrobenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(4-ethoxy-3-nitrobenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-(4-ethoxy-3-nitrobenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1ccc(C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-4-(4-ethoxy-3-nitrobenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is WPJHOZXPSPPKHW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-3-27-15-9-8-12(10-14(15)22(25)26)19(24)21-11-17(18(23)20-2)28-16-7-5-4-6-13(16)21/h4-10,17H,3,11H2,1-2H3,(H,20,23)/t17-/m0/s1.
What are the key properties of (2S)-4-(4-ethoxy-3-nitrobenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-(4-ethoxy-3-nitrobenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 385.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-ethoxy-3-nitrobenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8946795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).