N-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide

C13H17N3O4 — CID 106916511

IUPACN-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide
SMILESCNC(=O)CCN(C)CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O4/c1-14-13(18)7-8-15(2)9-12(17)10-3-5-11(6-4-10)16(19)20/h3-6H,7-9H2,1-2H3,(H,14,18)
InChIKeyJDPABLYTGMNZIL-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.85
Rot. Bonds7

About N-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide

N-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide (PubChem CID 106916511) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide.

Molecular Properties

Compound NameN-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide
PubChem CID106916511
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide
SMILESCNC(=O)CCN(C)CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O4/c1-14-13(18)7-8-15(2)9-12(17)10-3-5-11(6-4-10)16(19)20/h3-6H,7-9H2,1-2H3,(H,14,18)
InChIKeyJDPABLYTGMNZIL-UHFFFAOYSA-N
XLogP0.85
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
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-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
CID 82136255
2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone
CID 63700749
N,2-dimethyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide
CID 106916615
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid
CID 119912234
2-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 62051003
3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid
CID 82136245
3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 25102509
N-methyl-3-[methyl-(2-oxo-2-thiophen-2-ylethyl)amino]propanamide
CID 106916547
3-[ethyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62037455
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide?
The IUPAC name of N-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide (CID 106916511) is N-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide.
What is the SMILES notation for N-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide?
The canonical SMILES for N-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide is CNC(=O)CCN(C)CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide?
The InChIKey is JDPABLYTGMNZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-14-13(18)7-8-15(2)9-12(17)10-3-5-11(6-4-10)16(19)20/h3-6H,7-9H2,1-2H3,(H,14,18).
What are the key properties of N-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide?
N-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide has a molecular weight of 279.30 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide is sourced from PubChem (CID 106916511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).