N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C22H23N3O7 — CID 33081787

IUPACN-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCOc1ccc(OC)c(CN(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)C2CC2)c1
InChIInChI=1S/C22H23N3O7/c1-30-17-6-8-19(31-2)14(9-17)11-23(15-3-4-15)21(26)12-24-18-10-16(25(28)29)5-7-20(18)32-13-22(24)27/h5-10,15H,3-4,11-13H2,1-2H3
InChIKeyOGBHQJAUHIDJDI-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.53
Rot. Bonds8

About N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 33081787) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID33081787
Molecular FormulaC22H23N3O7
Molecular Weight441.44 g/mol
Exact Mass441.15
IUPAC NameN-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCOc1ccc(OC)c(CN(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)C2CC2)c1
InChIInChI=1S/C22H23N3O7/c1-30-17-6-8-19(31-2)14(9-17)11-23(15-3-4-15)21(26)12-24-18-10-16(25(28)29)5-7-20(18)32-13-22(24)27/h5-10,15H,3-4,11-13H2,1-2H3
InChIKeyOGBHQJAUHIDJDI-UHFFFAOYSA-N
XLogP2.53
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
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-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24546622
N-methyl-N-(2-methylcyclohexyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 134020294
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-nitrobenzamide
CID 33078016
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18198390
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55507950
4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
CID 17417985
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one
CID 58005522
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N,N-dimethyl-3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 11323826

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 33081787) is N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is COc1ccc(OC)c(CN(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)C2CC2)c1.
What is the InChIKey of N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is OGBHQJAUHIDJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7/c1-30-17-6-8-19(31-2)14(9-17)11-23(15-3-4-15)21(26)12-24-18-10-16(25(28)29)5-7-20(18)32-13-22(24)27/h5-10,15H,3-4,11-13H2,1-2H3.
What are the key properties of N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 441.44 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 33081787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).