2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide

C17H18FN3O3 — CID 31746360

IUPAC2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCCc1ccccc1F
InChIInChI=1S/C17H18FN3O3/c1-20(2)16-8-7-13(21(23)24)11-14(16)17(22)19-10-9-12-5-3-4-6-15(12)18/h3-8,11H,9-10H2,1-2H3,(H,19,22)
InChIKeyDCMKIDFAIURIBC-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.77
Rot. Bonds6

About 2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide

2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide (PubChem CID 31746360) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
PubChem CID31746360
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCCc1ccccc1F
InChIInChI=1S/C17H18FN3O3/c1-20(2)16-8-7-13(21(23)24)11-14(16)17(22)19-10-9-12-5-3-4-6-15(12)18/h3-8,11H,9-10H2,1-2H3,(H,19,22)
InChIKeyDCMKIDFAIURIBC-UHFFFAOYSA-N
XLogP2.77
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 35613298
2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 29198574
2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide
CID 34487244
2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 47099164
2-(dimethylamino)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-5-nitrobenzamide
CID 55878556
2-(dimethylamino)-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9308313
2-(dimethylamino)-5-nitro-N-(2-phenylpropyl)benzamide
CID 42997705
2-(dimethylamino)-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 9206110
2-chloro-N-[(2-fluorophenyl)methyl]-5-nitrobenzamide
CID 4794287
2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide
CID 31787443
2-(dimethylamino)-5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9277234
2-(dimethylamino)-N-(furan-2-ylmethyl)-5-nitrobenzamide
CID 9034384

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide?
The IUPAC name of 2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide (CID 31746360) is 2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCCc1ccccc1F.
What is the InChIKey of 2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide?
The InChIKey is DCMKIDFAIURIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-20(2)16-8-7-13(21(23)24)11-14(16)17(22)19-10-9-12-5-3-4-6-15(12)18/h3-8,11H,9-10H2,1-2H3,(H,19,22).
What are the key properties of 2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide?
2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide has a molecular weight of 331.35 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 31746360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).