N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide

C13H19N3O4 — CID 80533576

IUPACN-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide
SMILESCOc1cc(NCC(=O)NC(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4/c1-13(2,3)15-12(17)8-14-9-5-10(16(18)19)7-11(6-9)20-4/h5-7,14H,8H2,1-4H3,(H,15,17)
InChIKeyOXOSWPFSYYHXID-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.93
Rot. Bonds5

About N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide

N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide (PubChem CID 80533576) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide
PubChem CID80533576
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC NameN-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide
SMILESCOc1cc(NCC(=O)NC(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4/c1-13(2,3)15-12(17)8-14-9-5-10(16(18)19)7-11(6-9)20-4/h5-7,14H,8H2,1-4H3,(H,15,17)
InChIKeyOXOSWPFSYYHXID-UHFFFAOYSA-N
XLogP1.93
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 115356370
2-(3-amino-5-methoxyanilino)-N-tert-butylacetamide
CID 113293136
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide
CID 80724592
1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol
CID 80724443
2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid
CID 115430168
1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol
CID 106290807
3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid
CID 80743049
2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid
CID 80736437
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide?
The IUPAC name of N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide (CID 80533576) is N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide.
What is the SMILES notation for N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide?
The canonical SMILES for N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide is COc1cc(NCC(=O)NC(C)(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide?
The InChIKey is OXOSWPFSYYHXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-13(2,3)15-12(17)8-14-9-5-10(16(18)19)7-11(6-9)20-4/h5-7,14H,8H2,1-4H3,(H,15,17).
What are the key properties of N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide?
N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide has a molecular weight of 281.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide is sourced from PubChem (CID 80533576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).