2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide

C23H20FN3O4 — CID 55596255

IUPAC2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide
SMILESCN(C)c1ccc(C(=O)c2ccccc2C(=O)NCc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H20FN3O4/c1-26(2)20-11-10-16(13-21(20)27(30)31)22(28)18-8-3-4-9-19(18)23(29)25-14-15-6-5-7-17(24)12-15/h3-13H,14H2,1-2H3,(H,25,29)
InChIKeyQPLPBTHIGLIAMJ-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.96
Rot. Bonds7

About 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide

2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide (PubChem CID 55596255) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide
PubChem CID55596255
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide
SMILESCN(C)c1ccc(C(=O)c2ccccc2C(=O)NCc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H20FN3O4/c1-26(2)20-11-10-16(13-21(20)27(30)31)22(28)18-8-3-4-9-19(18)23(29)25-14-15-6-5-7-17(24)12-15/h3-13H,14H2,1-2H3,(H,25,29)
InChIKeyQPLPBTHIGLIAMJ-UHFFFAOYSA-N
XLogP3.96
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
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-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide
CID 55689206
N-(cyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 34832562
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(ethylamino)ethyl]benzamide
CID 119505274
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(5-fluoro-2-methylphenyl)benzamide
CID 52561481
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide
CID 32581309
3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid
CID 108745373
N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
CID 119495478
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide
CID 55546508
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide
CID 55546853
2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
CID 3391041
N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
CID 120506662
N-benzyl-2-(4-chloro-3-nitrobenzoyl)benzamide
CID 4783520

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide?
The IUPAC name of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide (CID 55596255) is 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide?
The canonical SMILES for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide is CN(C)c1ccc(C(=O)c2ccccc2C(=O)NCc2cccc(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide?
The InChIKey is QPLPBTHIGLIAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4/c1-26(2)20-11-10-16(13-21(20)27(30)31)22(28)18-8-3-4-9-19(18)23(29)25-14-15-6-5-7-17(24)12-15/h3-13H,14H2,1-2H3,(H,25,29).
What are the key properties of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide?
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide has a molecular weight of 421.43 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 55596255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).