3-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-4-fluorobenzamide

C14H16FN3O — CID 79099918

IUPAC3-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-4-fluorobenzamide
SMILESCc1ccc(C)n1NCc1cc(C(N)=O)ccc1F
InChIInChI=1S/C14H16FN3O/c1-9-3-4-10(2)18(9)17-8-12-7-11(14(16)19)5-6-13(12)15/h3-7,17H,8H2,1-2H3,(H2,16,19)
InChIKeyVXOAEXKITIBVQY-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.09
Rot. Bonds4

About 3-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-4-fluorobenzamide

3-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-4-fluorobenzamide (PubChem CID 79099918) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-4-fluorobenzamide
PubChem CID79099918
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name3-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-4-fluorobenzamide
SMILESCc1ccc(C)n1NCc1cc(C(N)=O)ccc1F
InChIInChI=1S/C14H16FN3O/c1-9-3-4-10(2)18(9)17-8-12-7-11(14(16)19)5-6-13(12)15/h3-7,17H,8H2,1-2H3,(H2,16,19)
InChIKeyVXOAEXKITIBVQY-UHFFFAOYSA-N
XLogP2.09
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzamide
CID 79100839
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide
CID 62331910
4-fluoro-3-[(propan-2-ylamino)methyl]benzamide
CID 24694362
4-fluoro-3-[(2-methylindol-1-yl)methyl]benzamide
CID 63810152
4-fluoro-3-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzamide
CID 43567882
4-fluoro-3-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzamide
CID 81352971
3-[(3-chloro-2-methylanilino)methyl]-4-fluorobenzamide
CID 28572210
4-fluoro-3-(hydroxymethyl)benzamide
CID 43558815
3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide
CID 64570943
4-fluoro-3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzamide
CID 79249549
4-fluoro-3-[(2-methoxyethylamino)methyl]benzamide
CID 28565646
4-fluoro-3-[(3-hydroxypropylamino)methyl]benzamide
CID 43499997

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-4-fluorobenzamide?
The IUPAC name of 3-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-4-fluorobenzamide (CID 79099918) is 3-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-4-fluorobenzamide.
What is the SMILES notation for 3-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-4-fluorobenzamide?
The canonical SMILES for 3-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-4-fluorobenzamide is Cc1ccc(C)n1NCc1cc(C(N)=O)ccc1F.
What is the InChIKey of 3-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-4-fluorobenzamide?
The InChIKey is VXOAEXKITIBVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-9-3-4-10(2)18(9)17-8-12-7-11(14(16)19)5-6-13(12)15/h3-7,17H,8H2,1-2H3,(H2,16,19).
What are the key properties of 3-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-4-fluorobenzamide?
3-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-4-fluorobenzamide has a molecular weight of 261.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-4-fluorobenzamide is sourced from PubChem (CID 79099918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).