4-amino-N-(2,4-dimethyl-5-nitrophenyl)oxane-4-carboxamide

C14H19N3O4 — CID 104757718

IUPAC4-amino-N-(2,4-dimethyl-5-nitrophenyl)oxane-4-carboxamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)C1(N)CCOCC1
InChIInChI=1S/C14H19N3O4/c1-9-7-10(2)12(17(19)20)8-11(9)16-13(18)14(15)3-5-21-6-4-14/h7-8H,3-6,15H2,1-2H3,(H,16,18)
InChIKeyQWAIRWCISCDZIN-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.66
Rot. Bonds3

About 4-amino-N-(2,4-dimethyl-5-nitrophenyl)oxane-4-carboxamide

4-amino-N-(2,4-dimethyl-5-nitrophenyl)oxane-4-carboxamide (PubChem CID 104757718) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-amino-N-(2,4-dimethyl-5-nitrophenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2,4-dimethyl-5-nitrophenyl)oxane-4-carboxamide
PubChem CID104757718
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-amino-N-(2,4-dimethyl-5-nitrophenyl)oxane-4-carboxamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)C1(N)CCOCC1
InChIInChI=1S/C14H19N3O4/c1-9-7-10(2)12(17(19)20)8-11(9)16-13(18)14(15)3-5-21-6-4-14/h7-8H,3-6,15H2,1-2H3,(H,16,18)
InChIKeyQWAIRWCISCDZIN-UHFFFAOYSA-N
XLogP1.66
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.66
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

3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide
CID 104757785
4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide
CID 115293950
1-amino-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopropane-1-carboxamide
CID 104815289
4-amino-N-(4-ethyl-3-nitrophenyl)oxane-4-carboxamide
CID 115294049
1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide
CID 103145506
N-(2,4-dimethyl-5-nitrophenyl)-3-methylpiperidine-3-carboxamide
CID 104757822
3-amino-N-(4-ethyl-3-nitrophenyl)oxolane-3-carboxamide
CID 64893968
3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea
CID 86794422
4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499176
1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide
CID 43709912
3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide
CID 113449732
2-amino-N-[2-(2,4-dimethyl-5-nitroanilino)-2-oxoethyl]acetamide
CID 104757722

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2,4-dimethyl-5-nitrophenyl)oxane-4-carboxamide?
The IUPAC name of 4-amino-N-(2,4-dimethyl-5-nitrophenyl)oxane-4-carboxamide (CID 104757718) is 4-amino-N-(2,4-dimethyl-5-nitrophenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-amino-N-(2,4-dimethyl-5-nitrophenyl)oxane-4-carboxamide?
The canonical SMILES for 4-amino-N-(2,4-dimethyl-5-nitrophenyl)oxane-4-carboxamide is Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)C1(N)CCOCC1.
What is the InChIKey of 4-amino-N-(2,4-dimethyl-5-nitrophenyl)oxane-4-carboxamide?
The InChIKey is QWAIRWCISCDZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9-7-10(2)12(17(19)20)8-11(9)16-13(18)14(15)3-5-21-6-4-14/h7-8H,3-6,15H2,1-2H3,(H,16,18).
What are the key properties of 4-amino-N-(2,4-dimethyl-5-nitrophenyl)oxane-4-carboxamide?
4-amino-N-(2,4-dimethyl-5-nitrophenyl)oxane-4-carboxamide has a molecular weight of 293.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,4-dimethyl-5-nitrophenyl)oxane-4-carboxamide is sourced from PubChem (CID 104757718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).