N-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]acetamide

C23H21N3O5 — CID 141405428

IUPACN-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]acetamide
SMILESCOc1cccc(NC(=O)CN2c3ccccc3COC2c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H21N3O5/c1-30-20-7-4-6-18(13-20)24-22(27)14-25-21-8-3-2-5-17(21)15-31-23(25)16-9-11-19(12-10-16)26(28)29/h2-13,23H,14-15H2,1H3,(H,24,27)
InChIKeyDGGCPLSUBYAPGM-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.28
Rot. Bonds6

About N-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]acetamide

N-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]acetamide (PubChem CID 141405428) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]acetamide
PubChem CID141405428
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC NameN-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]acetamide
SMILESCOc1cccc(NC(=O)CN2c3ccccc3COC2c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H21N3O5/c1-30-20-7-4-6-18(13-20)24-22(27)14-25-21-8-3-2-5-17(21)15-31-23(25)16-9-11-19(12-10-16)26(28)29/h2-13,23H,14-15H2,1H3,(H,24,27)
InChIKeyDGGCPLSUBYAPGM-UHFFFAOYSA-N
XLogP4.28
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.28
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'}

Analyze N-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8724831
N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetamide;hydrochloride
CID 2958479
2-(2,5-dimethylpyrrol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 21383169
N-(3-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 134052238
N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 2943337
N-(3-methoxyphenyl)-2-[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 43075508
N-(2-methoxy-4-nitrophenyl)-2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 55355667
N-(3-methoxyphenyl)-2-[methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]acetamide
CID 9198763
N-(3-methoxyphenyl)-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]acetamide
CID 9012039
N-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide
CID 8555182
1-(3-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]ethanamine
CID 174784172
N-(3-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 20905905

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]acetamide (CID 141405428) is N-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]acetamide is COc1cccc(NC(=O)CN2c3ccccc3COC2c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]acetamide?
The InChIKey is DGGCPLSUBYAPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-30-20-7-4-6-18(13-20)24-22(27)14-25-21-8-3-2-5-17(21)15-31-23(25)16-9-11-19(12-10-16)26(28)29/h2-13,23H,14-15H2,1H3,(H,24,27).
What are the key properties of N-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]acetamide?
N-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]acetamide has a molecular weight of 419.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]acetamide is sourced from PubChem (CID 141405428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).