[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate

C20H19N3O7 — CID 4855282

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1C
InChIInChI=1S/C20H19N3O7/c1-12-3-4-14(9-13(12)2)21-18(24)11-29-19(25)7-8-22-16-6-5-15(23(27)28)10-17(16)30-20(22)26/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,24)
InChIKeyXZTBTPWOIATLTE-UHFFFAOYSA-N
MW413.39 g/mol
LogP2.69
Rot. Bonds7

About [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate

[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 4855282) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID4855282
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1C
InChIInChI=1S/C20H19N3O7/c1-12-3-4-14(9-13(12)2)21-18(24)11-29-19(25)7-8-22-16-6-5-15(23(27)28)10-17(16)30-20(22)26/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,24)
InChIKeyXZTBTPWOIATLTE-UHFFFAOYSA-N
XLogP2.69
TPSA133.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 24522509
[2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55403500
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705619
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55476281
N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 31871617
N-(4-methoxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9402501
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8726210
N-(4-chloro-2-methylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 26702338
N-(2,3-dihydro-1H-inden-5-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9047149
N-(3-fluorophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 27825104
N-(3-acetamidophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363066

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 4855282) is [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate is Cc1ccc(NC(=O)COC(=O)CCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is XZTBTPWOIATLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-12-3-4-14(9-13(12)2)21-18(24)11-29-19(25)7-8-22-16-6-5-15(23(27)28)10-17(16)30-20(22)26/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,24).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 413.39 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 4855282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).