2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide

C14H18FN3O3 — CID 63207742

IUPAC2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCN(CCN1CCCC1)C(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H18FN3O3/c1-16(8-9-17-6-2-3-7-17)14(19)12-10-11(18(20)21)4-5-13(12)15/h4-5,10H,2-3,6-9H2,1H3
InChIKeyNCZFXJMVSQNOKT-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.90
Rot. Bonds5

About 2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide

2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 63207742) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID63207742
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCN(CCN1CCCC1)C(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H18FN3O3/c1-16(8-9-17-6-2-3-7-17)14(19)12-10-11(18(20)21)4-5-13(12)15/h4-5,10H,2-3,6-9H2,1H3
InChIKeyNCZFXJMVSQNOKT-UHFFFAOYSA-N
XLogP1.90
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.90
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

3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 60989798
2-fluoro-N-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 110753364
methyl 2-[(2-fluoro-5-nitrobenzoyl)-methylamino]acetate
CID 43377543
5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63207024
N-benzyl-2-fluoro-N-methyl-5-nitrobenzamide
CID 43377488
[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 56509611
2-fluoro-N-methyl-5-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 61041053
N-cyclopropyl-N-ethyl-2-fluoro-5-nitrobenzamide
CID 43377587
2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide
CID 43808795
2-(dimethylamino)-5-nitro-N-(7-pyrrolidin-1-ylheptyl)benzamide
CID 47074533
2-(dimethylamino)-5-nitro-N-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]benzamide
CID 95328311
2-chloro-5-hydroxy-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 106501816

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 63207742) is 2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide is CN(CCN1CCCC1)C(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is NCZFXJMVSQNOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-16(8-9-17-6-2-3-7-17)14(19)12-10-11(18(20)21)4-5-13(12)15/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?
2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 295.31 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 63207742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).