4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide

C16H20N4O4 — CID 133342155

IUPAC4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCc2ncc(C(C)(C)C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N4O4/c1-16(2,3)13-8-19-14(24-13)9-18-11-6-5-10(15(21)17-4)7-12(11)20(22)23/h5-8,18H,9H2,1-4H3,(H,17,21)
InChIKeyDPFYGHOMSFGTOD-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.85
Rot. Bonds5

About 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide

4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide (PubChem CID 133342155) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide
PubChem CID133342155
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCc2ncc(C(C)(C)C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N4O4/c1-16(2,3)13-8-19-14(24-13)9-18-11-6-5-10(15(21)17-4)7-12(11)20(22)23/h5-8,18H,9H2,1-4H3,(H,17,21)
InChIKeyDPFYGHOMSFGTOD-UHFFFAOYSA-N
XLogP2.85
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzamide
CID 103718691
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 133342087
N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
CID 78970979
4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid
CID 106372970
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725
N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
CID 79034012
4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzamide
CID 133353126
N-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
CID 78929669
4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 133342106
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288

Frequently Asked Questions

What is the IUPAC name of 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide (CID 133342155) is 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(NCc2ncc(C(C)(C)C)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide?
The InChIKey is DPFYGHOMSFGTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-16(2,3)13-8-19-14(24-13)9-18-11-6-5-10(15(21)17-4)7-12(11)20(22)23/h5-8,18H,9H2,1-4H3,(H,17,21).
What are the key properties of 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide?
4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide has a molecular weight of 332.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 133342155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).