N-[(2,2-dimethylpropanoylamino)-(4-nitrophenyl)methyl]-2,2-dimethylpropanamide

C17H25N3O4 — CID 2418804

IUPACN-[(2,2-dimethylpropanoylamino)-(4-nitrophenyl)methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(NC(=O)C(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25N3O4/c1-16(2,3)14(21)18-13(19-15(22)17(4,5)6)11-7-9-12(10-8-11)20(23)24/h7-10,13H,1-6H3,(H,18,21)(H,19,22)
InChIKeyWPVXHFDYHVWFNK-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.92
Rot. Bonds4

About N-[(2,2-dimethylpropanoylamino)-(4-nitrophenyl)methyl]-2,2-dimethylpropanamide

N-[(2,2-dimethylpropanoylamino)-(4-nitrophenyl)methyl]-2,2-dimethylpropanamide (PubChem CID 2418804) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[(2,2-dimethylpropanoylamino)-(4-nitrophenyl)methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(2,2-dimethylpropanoylamino)-(4-nitrophenyl)methyl]-2,2-dimethylpropanamide
PubChem CID2418804
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC NameN-[(2,2-dimethylpropanoylamino)-(4-nitrophenyl)methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(NC(=O)C(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25N3O4/c1-16(2,3)14(21)18-13(19-15(22)17(4,5)6)11-7-9-12(10-8-11)20(23)24/h7-10,13H,1-6H3,(H,18,21)(H,19,22)
InChIKeyWPVXHFDYHVWFNK-UHFFFAOYSA-N
XLogP2.92
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-((Acetylamino)(4-(dimethylamino)phenyl)methyl)acetamide
CID 853046
N-((3-Nitrophenyl)((phenylacetyl)amino)methyl)-2-phenylacetamide
CID 1352002
N,N'-((4-(diethylamino)phenyl)methylene)dipentanamide
CID 71451973
4-Hexyl-1-[(4-nitrophenyl)methyl]pyridin-2-one
CID 121493778
(2E)-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 674235
3-methyl-N-[(3-methylbutanoylamino)-(3-nitrophenyl)methyl]butanamide
CID 2268693
1-[3-Cyclopentyl-2-(4-nitro-phenyl)-propionyl]-3-methyl-urea
CID 12044454
N,N'-((4-(diethylamino)phenyl)methylene)bis(2-methylpropanamide)
CID 71453777
N,N'-((4-(diethylamino)phenyl)methylene)bis(2,2-dimethylpropanamide)
CID 71455515
Acetamide, N-(2-(4-nitrophenyl)ethyl)-
CID 80450
2-Propenamide, 2-methyl-N-(1-methylethyl)-3-(4-nitrophenyl)-
CID 5989685
[(4-Nitrophenyl)methyl]urea
CID 14906079

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethylpropanoylamino)-(4-nitrophenyl)methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(2,2-dimethylpropanoylamino)-(4-nitrophenyl)methyl]-2,2-dimethylpropanamide (CID 2418804) is N-[(2,2-dimethylpropanoylamino)-(4-nitrophenyl)methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(2,2-dimethylpropanoylamino)-(4-nitrophenyl)methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(2,2-dimethylpropanoylamino)-(4-nitrophenyl)methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(NC(=O)C(C)(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2,2-dimethylpropanoylamino)-(4-nitrophenyl)methyl]-2,2-dimethylpropanamide?
The InChIKey is WPVXHFDYHVWFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-16(2,3)14(21)18-13(19-15(22)17(4,5)6)11-7-9-12(10-8-11)20(23)24/h7-10,13H,1-6H3,(H,18,21)(H,19,22).
What are the key properties of N-[(2,2-dimethylpropanoylamino)-(4-nitrophenyl)methyl]-2,2-dimethylpropanamide?
N-[(2,2-dimethylpropanoylamino)-(4-nitrophenyl)methyl]-2,2-dimethylpropanamide has a molecular weight of 335.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethylpropanoylamino)-(4-nitrophenyl)methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 2418804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).