4-fluoro-N-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)-2-nitrobenzamide

C17H18FN3O3 — CID 86778968

IUPAC4-fluoro-N-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)-2-nitrobenzamide
SMILESCC(C)C(c1cccnc1)N(C)C(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18FN3O3/c1-11(2)16(12-5-4-8-19-10-12)20(3)17(22)14-7-6-13(18)9-15(14)21(23)24/h4-11,16H,1-3H3
InChIKeyGZZWKIGEKRAEFC-UHFFFAOYSA-N
MW331.35 g/mol
LogP3.60
Rot. Bonds5

About 4-fluoro-N-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)-2-nitrobenzamide

4-fluoro-N-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)-2-nitrobenzamide (PubChem CID 86778968) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)-2-nitrobenzamide
PubChem CID86778968
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name4-fluoro-N-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)-2-nitrobenzamide
SMILESCC(C)C(c1cccnc1)N(C)C(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18FN3O3/c1-11(2)16(12-5-4-8-19-10-12)20(3)17(22)14-7-6-13(18)9-15(14)21(23)24/h4-11,16H,1-3H3
InChIKeyGZZWKIGEKRAEFC-UHFFFAOYSA-N
XLogP3.60
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
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-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide
CID 113426444
N,5-dimethyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-4-nitro-1H-pyrazole-3-carboxamide
CID 95339482
4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43222089
5-fluoro-N-methyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 60876600
5-chloro-2-fluoro-N-methyl-N-(1-pyridin-3-ylethyl)benzamide
CID 77080919
5-amino-N-methyl-1-propan-2-yl-N-[(1R)-1-pyridin-3-ylethyl]pyrazole-4-carboxamide
CID 154847565
N-(1-bromopropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
CID 104556228
3-fluoro-4-nitro-N-(1-pyridin-3-ylethyl)benzamide
CID 62681449
4-fluoro-N,2-dimethyl-N-(1-pyridin-4-ylethyl)benzamide
CID 115745848
N-methyl-N-[(1R)-1-pyridin-3-ylethyl]-2-(trifluoromethoxy)benzamide
CID 124614857
2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid
CID 141076588
(1R,2R)-N,N,2,3-tetramethyl-1-pyridin-3-ylbutan-1-amine
CID 130465955

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)-2-nitrobenzamide?
The IUPAC name of 4-fluoro-N-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)-2-nitrobenzamide (CID 86778968) is 4-fluoro-N-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)-2-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)-2-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)-2-nitrobenzamide is CC(C)C(c1cccnc1)N(C)C(=O)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)-2-nitrobenzamide?
The InChIKey is GZZWKIGEKRAEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-11(2)16(12-5-4-8-19-10-12)20(3)17(22)14-7-6-13(18)9-15(14)21(23)24/h4-11,16H,1-3H3.
What are the key properties of 4-fluoro-N-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)-2-nitrobenzamide?
4-fluoro-N-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)-2-nitrobenzamide has a molecular weight of 331.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)-2-nitrobenzamide is sourced from PubChem (CID 86778968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).