N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide

C18H19FN4O5 — CID 78778000

IUPACN-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)NCC(c2cccc(F)c2)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19FN4O5/c1-11-15(22(25)26)8-13(9-16(11)23(27)28)18(24)20-10-17(21(2)3)12-5-4-6-14(19)7-12/h4-9,17H,10H2,1-3H3,(H,20,24)
InChIKeyDTYWUSANESCCMY-UHFFFAOYSA-N
MW390.37 g/mol
LogP2.98
Rot. Bonds7

About N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide

N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide (PubChem CID 78778000) has the molecular formula C18H19FN4O5 and a molecular weight of 390.37 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
PubChem CID78778000
Molecular FormulaC18H19FN4O5
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC NameN-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)NCC(c2cccc(F)c2)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19FN4O5/c1-11-15(22(25)26)8-13(9-16(11)23(27)28)18(24)20-10-17(21(2)3)12-5-4-6-14(19)7-12/h4-9,17H,10H2,1-3H3,(H,20,24)
InChIKeyDTYWUSANESCCMY-UHFFFAOYSA-N
XLogP2.98
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
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-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,5-difluorobenzamide
CID 51179438
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methylbenzamide
CID 51186635
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 51305456
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 46522445
N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 41453630
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,4-difluorobenzamide
CID 51186638
N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,4-dimethylbenzamide
CID 25480231
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3,5-difluorobenzamide
CID 7897282
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfamoyl]benzamide
CID 43018910
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87023429
N-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide
CID 110312851
4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 25414595

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide (CID 78778000) is N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide is Cc1c([N+](=O)[O-])cc(C(=O)NCC(c2cccc(F)c2)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide?
The InChIKey is DTYWUSANESCCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O5/c1-11-15(22(25)26)8-13(9-16(11)23(27)28)18(24)20-10-17(21(2)3)12-5-4-6-14(19)7-12/h4-9,17H,10H2,1-3H3,(H,20,24).
What are the key properties of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide?
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide has a molecular weight of 390.37 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 78778000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).