N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide

C19H22FN3O3 — CID 87021093

IUPACN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide
SMILESCCc1ccc(C(CNC(=O)c2ccc([N+](=O)[O-])cc2F)N(C)C)cc1
InChIInChI=1S/C19H22FN3O3/c1-4-13-5-7-14(8-6-13)18(22(2)3)12-21-19(24)16-10-9-15(23(25)26)11-17(16)20/h5-11,18H,4,12H2,1-3H3,(H,21,24)
InChIKeyQZIBIZQJKQSXMM-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.33
Rot. Bonds7

About N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide

N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide (PubChem CID 87021093) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide
PubChem CID87021093
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC NameN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide
SMILESCCc1ccc(C(CNC(=O)c2ccc([N+](=O)[O-])cc2F)N(C)C)cc1
InChIInChI=1S/C19H22FN3O3/c1-4-13-5-7-14(8-6-13)18(22(2)3)12-21-19(24)16-10-9-15(23(25)26)11-17(16)20/h5-11,18H,4,12H2,1-3H3,(H,21,24)
InChIKeyQZIBIZQJKQSXMM-UHFFFAOYSA-N
XLogP3.33
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.33
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

4-bromo-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluorobenzamide
CID 24640186
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-nitrobenzamide
CID 51186743
2-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4,5-difluorobenzamide
CID 55370135
2-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide
CID 87020755
2,4-dichloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-fluorobenzamide
CID 42919391
N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106288125
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656435
3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167285
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-hydroxy-4-nitrobenzamide
CID 24640224
2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65215598
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-5-methylsulfanylbenzamide
CID 43047884
N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide
CID 106117689

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide (CID 87021093) is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide is CCc1ccc(C(CNC(=O)c2ccc([N+](=O)[O-])cc2F)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide?
The InChIKey is QZIBIZQJKQSXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-4-13-5-7-14(8-6-13)18(22(2)3)12-21-19(24)16-10-9-15(23(25)26)11-17(16)20/h5-11,18H,4,12H2,1-3H3,(H,21,24).
What are the key properties of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide?
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide has a molecular weight of 359.40 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide is sourced from PubChem (CID 87021093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).