N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide

C22H24N4O6 — CID 25343184

IUPACN-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21
InChIInChI=1S/C22H24N4O6/c1-15-6-7-16(26(29)30)12-17(15)23-21(27)14-25-13-20(22(28)24-8-10-31-11-9-24)32-19-5-3-2-4-18(19)25/h2-7,12,20H,8-11,13-14H2,1H3,(H,23,27)/t20-/m0/s1
InChIKeyIWVHYQCYFJXLIL-FQEVSTJZSA-N
MW440.46 g/mol
LogP1.97
Rot. Bonds5

About N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide

N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide (PubChem CID 25343184) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
PubChem CID25343184
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC NameN-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21
InChIInChI=1S/C22H24N4O6/c1-15-6-7-16(26(29)30)12-17(15)23-21(27)14-25-13-20(22(28)24-8-10-31-11-9-24)32-19-5-3-2-4-18(19)25/h2-7,12,20H,8-11,13-14H2,1H3,(H,23,27)/t20-/m0/s1
InChIKeyIWVHYQCYFJXLIL-FQEVSTJZSA-N
XLogP1.97
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25356026
N-(5-chloro-2-methylphenyl)-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 26668548
2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 25349166
N-(2-methoxyphenyl)-2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25344509
N-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25343749
N-(2-chloro-4-fluorophenyl)-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 42889641
N-[1-(3,4-dimethylphenyl)ethyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 46631548
N-(3-chlorophenyl)-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide;ethane
CID 144994869
N-(2-chloro-4,6-dimethylphenyl)-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25392602
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 46631554
N-(2,6-diethylphenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 26668563
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 41182936

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide (CID 25343184) is N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is IWVHYQCYFJXLIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-15-6-7-16(26(29)30)12-17(15)23-21(27)14-25-13-20(22(28)24-8-10-31-11-9-24)32-19-5-3-2-4-18(19)25/h2-7,12,20H,8-11,13-14H2,1H3,(H,23,27)/t20-/m0/s1.
What are the key properties of N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 440.46 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 25343184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).