N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

C20H19BrN4O6 — CID 26369718

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H19BrN4O6/c1-12-9-13(21)4-6-15(12)23-19(27)11-22-18(26)3-2-8-24-16-7-5-14(25(29)30)10-17(16)31-20(24)28/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,26)(H,23,27)
InChIKeyGQFSQOLIZWPZKU-UHFFFAOYSA-N
MW491.30 g/mol
LogP3.11
Rot. Bonds8

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 26369718) has the molecular formula C20H19BrN4O6 and a molecular weight of 491.30 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
PubChem CID26369718
Molecular FormulaC20H19BrN4O6
Molecular Weight491.30 g/mol
Exact Mass490.05
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H19BrN4O6/c1-12-9-13(21)4-6-15(12)23-19(27)11-22-18(26)3-2-8-24-16-7-5-14(25(29)30)10-17(16)31-20(24)28/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,26)(H,23,27)
InChIKeyGQFSQOLIZWPZKU-UHFFFAOYSA-N
XLogP3.11
TPSA136.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.30
LogP ≤ 53.11
H-Bond Donors ≤ 52
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-(4-chloro-2-methylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 26702338
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 18162823
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855
4-chloro-N,N-dimethyl-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
CID 38956227
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 78813825
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18157167
N-[(2-chlorophenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9209788
N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9269118
(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
CID 119360021
N-(2-amino-2-phenylethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 119528086

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 26369718) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The InChIKey is GQFSQOLIZWPZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O6/c1-12-9-13(21)4-6-15(12)23-19(27)11-22-18(26)3-2-8-24-16-7-5-14(25(29)30)10-17(16)31-20(24)28/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 491.30 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 26369718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).