N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-nitrobenzamide

C18H20FN3O3 — CID 110281831

IUPACN-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-nitrobenzamide
SMILESCN(C)CCC(NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O3/c1-21(2)12-11-17(13-3-7-15(19)8-4-13)20-18(23)14-5-9-16(10-6-14)22(24)25/h3-10,17H,11-12H2,1-2H3,(H,20,23)
InChIKeyLRJITFQFDQOYMQ-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.16
Rot. Bonds7

About N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-nitrobenzamide

N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-nitrobenzamide (PubChem CID 110281831) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-nitrobenzamide
PubChem CID110281831
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC NameN-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-nitrobenzamide
SMILESCN(C)CCC(NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O3/c1-21(2)12-11-17(13-3-7-15(19)8-4-13)20-18(23)14-5-9-16(10-6-14)22(24)25/h3-10,17H,11-12H2,1-2H3,(H,20,23)
InChIKeyLRJITFQFDQOYMQ-UHFFFAOYSA-N
XLogP3.16
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-ethylbenzamide
CID 110281892
N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-ethoxybenzamide
CID 110281864
N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-propan-2-yloxybenzamide
CID 110281894
N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 110281662
N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-2-ethylbutanamide
CID 110281896
4-fluoro-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702481
N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-3-methylthiophene-2-carboxamide
CID 110281862
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]benzamide
CID 110281659
N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-1,2,3-trimethylindole-5-carboxamide
CID 110281594
N-[(1S)-3-(dimethylamino)-1-(4-methylphenyl)propyl]-4-phenylbenzamide
CID 24954832
methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 55994151
4-bromo-N-[2-(dimethylamino)-1-(4-fluorophenyl)ethyl]benzamide
CID 155947722

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-nitrobenzamide?
The IUPAC name of N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-nitrobenzamide (CID 110281831) is N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-nitrobenzamide is CN(C)CCC(NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1.
What is the InChIKey of N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-nitrobenzamide?
The InChIKey is LRJITFQFDQOYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-21(2)12-11-17(13-3-7-15(19)8-4-13)20-18(23)14-5-9-16(10-6-14)22(24)25/h3-10,17H,11-12H2,1-2H3,(H,20,23).
What are the key properties of N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-nitrobenzamide?
N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-nitrobenzamide has a molecular weight of 345.37 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-nitrobenzamide is sourced from PubChem (CID 110281831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).