3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide

C13H17FN2O3 — CID 35350643

IUPAC3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide
SMILESCC1=C(C=C(C=C1)C(=O)NCCNC(=O)COC)F
InChIInChI=1S/C13H17FN2O3/c1-9-3-4-10(7-11(9)14)13(18)16-6-5-15-12(17)8-19-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyKXYMRDFSOSZHMF-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.90
Rot. Bonds6

About 3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide

3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide (PubChem CID 35350643) has the molecular formula C13H17FN2O3 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide
PubChem CID35350643
Molecular FormulaC13H17FN2O3
Molecular Weight268.28 g/mol
Exact Mass268.12
IUPAC Name3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide
SMILESCC1=C(C=C(C=C1)C(=O)NCCNC(=O)COC)F
InChIInChI=1S/C13H17FN2O3/c1-9-3-4-10(7-11(9)14)13(18)16-6-5-15-12(17)8-19-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyKXYMRDFSOSZHMF-UHFFFAOYSA-N
XLogP0.90
TPSA67.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity312

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Benzamide, 4-(1,1-dimethylethyl)-N-(2-(4-morpholinyl)ethyl)-
CID 690446
Benzamide, 4-fluoro-N-(2-(4-morpholinyl)ethyl)-
CID 835134
Glycine, N-(2-fluorobenzoyl)-, methyl ester
CID 531413
N-(2-(Diethylamino)ethyl)benzamide
CID 19400
N-(2-(Dimethylamino)ethyl)benzamide
CID 113158
l-Alanine, N-(4-fluorobenzoyl)-, methyl ester
CID 531396
3,4-Dimethyl-N-(2-morpholin-4-yl-ethyl)-benzamide
CID 1105927
N-(2-aminoethyl)-4-fluorobenzamide
CID 5203773
Glycine, N-(4-fluorobenzoyl)-, methyl ester
CID 531397
N-(2-morpholin-4-yl-2-oxoethyl)benzamide
CID 570439
N-(2-benzamidoethyl)-4-methylbenzamide
CID 1947346
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2438194

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide?
The IUPAC name of 3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide (CID 35350643) is 3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide?
The canonical SMILES for 3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide is CC1=C(C=C(C=C1)C(=O)NCCNC(=O)COC)F.
What is the InChIKey of 3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide?
The InChIKey is KXYMRDFSOSZHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-9-3-4-10(7-11(9)14)13(18)16-6-5-15-12(17)8-19-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of 3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide?
3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide has a molecular weight of 268.28 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 35350643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).