2-fluoro-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide

C18H23FN4O2 — CID 4781223

IUPAC2-fluoro-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)NCCCn1ccnc1
InChIInChI=1S/C18H23FN4O2/c1-13(2)16(22-17(24)14-6-3-4-7-15(14)19)18(25)21-8-5-10-23-11-9-20-12-23/h3-4,6-7,9,11-13,16H,5,8,10H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyZTLCSQUXAUQDCO-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.98
Rot. Bonds8

About 2-fluoro-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide

2-fluoro-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 4781223) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-fluoro-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID4781223
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name2-fluoro-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)NCCCn1ccnc1
InChIInChI=1S/C18H23FN4O2/c1-13(2)16(22-17(24)14-6-3-4-7-15(14)19)18(25)21-8-5-10-23-11-9-20-12-23/h3-4,6-7,9,11-13,16H,5,8,10H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyZTLCSQUXAUQDCO-UHFFFAOYSA-N
XLogP1.98
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 4781223) is 2-fluoro-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1F)C(=O)NCCCn1ccnc1.
What is the InChIKey of 2-fluoro-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is ZTLCSQUXAUQDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-13(2)16(22-17(24)14-6-3-4-7-15(14)19)18(25)21-8-5-10-23-11-9-20-12-23/h3-4,6-7,9,11-13,16H,5,8,10H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of 2-fluoro-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
2-fluoro-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 346.41 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 4781223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).