N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide

C20H19N3O6 — CID 9428730

IUPACN-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
SMILESC=CCOc1ccc(CN(C)C(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C20H19N3O6/c1-3-10-28-16-7-4-14(5-8-16)12-21(2)19(24)13-22-17-9-6-15(23(26)27)11-18(17)29-20(22)25/h3-9,11H,1,10,12-13H2,2H3
InChIKeyWLVJKEPUGHNJFK-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.73
Rot. Bonds8

About N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide

N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide (PubChem CID 9428730) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
PubChem CID9428730
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC NameN-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
SMILESC=CCOc1ccc(CN(C)C(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C20H19N3O6/c1-3-10-28-16-7-4-14(5-8-16)12-21(2)19(24)13-22-17-9-6-15(23(26)27)11-18(17)29-20(22)25/h3-9,11H,1,10,12-13H2,2H3
InChIKeyWLVJKEPUGHNJFK-UHFFFAOYSA-N
XLogP2.73
TPSA107.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60520576
N-[(2-chlorophenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 78795070
N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 112817496
N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 9476324
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 134052813
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 17439958
N-(4-methoxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9402501
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364460
cyclohexyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 60562465
N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55366052
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 41476438
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951798

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide?
The IUPAC name of N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide (CID 9428730) is N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide.
What is the SMILES notation for N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide?
The canonical SMILES for N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide is C=CCOc1ccc(CN(C)C(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide?
The InChIKey is WLVJKEPUGHNJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-3-10-28-16-7-4-14(5-8-16)12-21(2)19(24)13-22-17-9-6-15(23(26)27)11-18(17)29-20(22)25/h3-9,11H,1,10,12-13H2,2H3.
What are the key properties of N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide?
N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide has a molecular weight of 397.39 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide is sourced from PubChem (CID 9428730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).