N-[2-(dimethylamino)ethyl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C16H22FN3O4 — CID 95334225

IUPACN-[2-(dimethylamino)ethyl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCN(C)CCN(C[C@@H]1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C16H22FN3O4/c1-18(2)7-8-19(11-13-4-3-9-24-13)16(21)14-6-5-12(20(22)23)10-15(14)17/h5-6,10,13H,3-4,7-9,11H2,1-2H3/t13-/m0/s1
InChIKeyZGNXAGSGKMJDHL-ZDUSSCGKSA-N
MW339.37 g/mol
LogP1.92
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide

N-[2-(dimethylamino)ethyl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 95334225) has the molecular formula C16H22FN3O4 and a molecular weight of 339.37 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID95334225
Molecular FormulaC16H22FN3O4
Molecular Weight339.37 g/mol
Exact Mass339.16
IUPAC NameN-[2-(dimethylamino)ethyl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCN(C)CCN(C[C@@H]1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C16H22FN3O4/c1-18(2)7-8-19(11-13-4-3-9-24-13)16(21)14-6-5-12(20(22)23)10-15(14)17/h5-6,10,13H,3-4,7-9,11H2,1-2H3/t13-/m0/s1
InChIKeyZGNXAGSGKMJDHL-ZDUSSCGKSA-N
XLogP1.92
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
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

N-[2-(dimethylamino)ethyl]-2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 95159511
2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 62877600
2-bromo-5-nitro-N-[[(2R)-oxan-2-yl]methyl]-N-propylbenzamide
CID 99805229
2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide
CID 99805228
4-chloro-N-[2-(dimethylamino)ethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 95282674
N-ethyl-5-fluoro-2-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 61435608
N-[2-(dimethylamino)ethyl]-2,4-difluoro-6-hydroxy-N-(oxolan-2-ylmethyl)benzamide
CID 71980640
N-[2-(dimethylamino)ethyl]-2,4-difluoro-6-hydroxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 96570042
N-[(4-fluorophenyl)methyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 19119950
N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 3350667
N-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide
CID 80660162
N-[2-(dimethylamino)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-3-carboxamide
CID 99123443

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 95334225) is N-[2-(dimethylamino)ethyl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide is CN(C)CCN(C[C@@H]1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is ZGNXAGSGKMJDHL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22FN3O4/c1-18(2)7-8-19(11-13-4-3-9-24-13)16(21)14-6-5-12(20(22)23)10-15(14)17/h5-6,10,13H,3-4,7-9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
N-[2-(dimethylamino)ethyl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 339.37 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 95334225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).