3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide

C14H20FN3O2 — CID 115431791

IUPAC3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide
SMILESCCC(CC)(CN)C(=O)Nc1cc(C(N)=O)ccc1F
InChIInChI=1S/C14H20FN3O2/c1-3-14(4-2,8-16)13(20)18-11-7-9(12(17)19)5-6-10(11)15/h5-7H,3-4,8,16H2,1-2H3,(H2,17,19)(H,18,20)
InChIKeyVLAIDDNVPDOAFX-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.63
Rot. Bonds6

About 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide

3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide (PubChem CID 115431791) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide
PubChem CID115431791
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide
SMILESCCC(CC)(CN)C(=O)Nc1cc(C(N)=O)ccc1F
InChIInChI=1S/C14H20FN3O2/c1-3-14(4-2,8-16)13(20)18-11-7-9(12(17)19)5-6-10(11)15/h5-7H,3-4,8,16H2,1-2H3,(H2,17,19)(H,18,20)
InChIKeyVLAIDDNVPDOAFX-UHFFFAOYSA-N
XLogP1.63
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-2-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]butanamide
CID 63036682
2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide
CID 62815380
3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]benzamide
CID 115432410
3-[(2-aminoacetyl)amino]-4-fluorobenzamide
CID 43706066
3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid
CID 79810234
3-[(2-ethoxyacetyl)amino]-4-fluorobenzamide
CID 60785607
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid
CID 115432260
4-[(1-amino-2-methylpropan-2-yl)amino]-3-fluorobenzamide
CID 63194773
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid
CID 115432269
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride
CID 119727619
4-fluoro-3-[(3-hydroxy-2,2-dimethylpropyl)amino]benzamide
CID 81412227
2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)phenyl]-2-ethylbutanamide
CID 115431675

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide?
The IUPAC name of 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide (CID 115431791) is 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide.
What is the SMILES notation for 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide?
The canonical SMILES for 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide is CCC(CC)(CN)C(=O)Nc1cc(C(N)=O)ccc1F.
What is the InChIKey of 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide?
The InChIKey is VLAIDDNVPDOAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-3-14(4-2,8-16)13(20)18-11-7-9(12(17)19)5-6-10(11)15/h5-7H,3-4,8,16H2,1-2H3,(H2,17,19)(H,18,20).
What are the key properties of 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide?
3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide has a molecular weight of 281.33 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide is sourced from PubChem (CID 115431791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).