2-[(3-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide

C14H19N3O4 — CID 63098869

IUPAC2-[(3-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide
SMILESO=C(CNCc1cccc([N+](=O)[O-])c1)NC1CCOCC1
InChIInChI=1S/C14H19N3O4/c18-14(16-12-4-6-21-7-5-12)10-15-9-11-2-1-3-13(8-11)17(19)20/h1-3,8,12,15H,4-7,9-10H2,(H,16,18)
InChIKeyIJQSDNSAEJDGBG-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.98
Rot. Bonds6

About 2-[(3-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide

2-[(3-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide (PubChem CID 63098869) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide
PubChem CID63098869
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[(3-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide
SMILESO=C(CNCc1cccc([N+](=O)[O-])c1)NC1CCOCC1
InChIInChI=1S/C14H19N3O4/c18-14(16-12-4-6-21-7-5-12)10-15-9-11-2-1-3-13(8-11)17(19)20/h1-3,8,12,15H,4-7,9-10H2,(H,16,18)
InChIKeyIJQSDNSAEJDGBG-UHFFFAOYSA-N
XLogP0.98
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.98
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

2-[(2-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63099902
N-cyclopropyl-2-[4-[(3-nitrophenyl)methylamino]phenyl]acetamide
CID 46158649
2-[(4-bromophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63099192
N-(azetidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 113265632
2-[(4-chlorophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63099718
2-(cyclopropylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62505597
3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 103239145
2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine
CID 62504529
1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone
CID 62316930
2-methyl-2-morpholin-4-yl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 28643403
N-cyclohexyl-2-[(3-methylphenyl)methylamino]acetamide
CID 60903369
2-nitro-N-[(3-nitrophenyl)methyl]acetamide
CID 12512112

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-[(3-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide (CID 63098869) is 2-[(3-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-[(3-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-[(3-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide is O=C(CNCc1cccc([N+](=O)[O-])c1)NC1CCOCC1.
What is the InChIKey of 2-[(3-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide?
The InChIKey is IJQSDNSAEJDGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c18-14(16-12-4-6-21-7-5-12)10-15-9-11-2-1-3-13(8-11)17(19)20/h1-3,8,12,15H,4-7,9-10H2,(H,16,18).
What are the key properties of 2-[(3-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide?
2-[(3-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide has a molecular weight of 293.32 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 63098869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).