N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

C16H20N4O6 — CID 134052813

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H20N4O6/c1-16(2,3)17-13(21)8-18(4)14(22)9-19-11-6-5-10(20(24)25)7-12(11)26-15(19)23/h5-7H,8-9H2,1-4H3,(H,17,21)
InChIKeyICUGFAOZUZWVQV-UHFFFAOYSA-N
MW364.36 g/mol
LogP0.88
Rot. Bonds5

About N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 134052813) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID134052813
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H20N4O6/c1-16(2,3)17-13(21)8-18(4)14(22)9-19-11-6-5-10(20(24)25)7-12(11)26-15(19)23/h5-7H,8-9H2,1-4H3,(H,17,21)
InChIKeyICUGFAOZUZWVQV-UHFFFAOYSA-N
XLogP0.88
TPSA127.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 50.88
H-Bond Donors ≤ 51
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-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 9476324
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364460
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951777
N-[(2-chlorophenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 78795070
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 31551164
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60520576
N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
CID 9428730
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide
CID 78794436
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-piperidin-1-ylacetamide
CID 9271920
N-(3-acetamidophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363066
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 17439958
3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one
CID 171981404

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 134052813) is N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is CN(CC(=O)NC(C)(C)C)C(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is ICUGFAOZUZWVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6/c1-16(2,3)17-13(21)8-18(4)14(22)9-19-11-6-5-10(20(24)25)7-12(11)26-15(19)23/h5-7H,8-9H2,1-4H3,(H,17,21).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 364.36 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 134052813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).