4-[4-[4-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]furan-2-yl]phenyl]but-1-en-2-ol;2-ethyl-4-fluoro-6-methylbenzamide

C30H35FN4O3 — CID 143577937

About 4-[4-[4-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]furan-2-yl]phenyl]but-1-en-2-ol;2-ethyl-4-fluoro-6-methylbenzamide

4-[4-[4-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]furan-2-yl]phenyl]but-1-en-2-ol;2-ethyl-4-fluoro-6-methylbenzamide (PubChem CID 143577937) has the molecular formula C30H35FN4O3 and a molecular weight of 518.63 g/mol. Its IUPAC name is 4-[4-[4-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]furan-2-yl]phenyl]but-1-en-2-ol;2-ethyl-4-fluoro-6-methylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[4-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]furan-2-yl]phenyl]but-1-en-2-ol;2-ethyl-4-fluoro-6-methylbenzamide
• PubChem CID: 143577937
• Molecular Formula: C30H35FN4O3
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.27
• IUPAC Name: 4-[4-[4-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]furan-2-yl]phenyl]but-1-en-2-ol;2-ethyl-4-fluoro-6-methylbenzamide
• SMILES: C=C(O)CCc1ccc(-c2cc(CNc3nc(C)c(C)[nH]3)co2)cc1.CCc1cc(F)cc(C)c1C(N)=O
• InChI: InChI=1S/C20H23N3O2.C10H12FNO/c1-13(24)4-5-16-6-8-18(9-7-16)19-10-17(12-25-19)11-21-20-22-14(2)15(3)23-20;1-3-7-5-8(11)4-6(2)9(7)10(12)13/h6-10,12,24H,1,4-5,11H2,2-3H3,(H2,21,22,23);4-5H,3H2,1-2H3,(H2,12,13)
• InChIKey: YQLQOCFTSFJEQZ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 117.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]furan-2-yl]phenyl]but-1-en-2-ol;2-ethyl-4-fluoro-6-methylbenzamide?

The IUPAC name of 4-[4-[4-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]furan-2-yl]phenyl]but-1-en-2-ol;2-ethyl-4-fluoro-6-methylbenzamide (CID 143577937) is 4-[4-[4-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]furan-2-yl]phenyl]but-1-en-2-ol;2-ethyl-4-fluoro-6-methylbenzamide.

What is the SMILES notation for 4-[4-[4-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]furan-2-yl]phenyl]but-1-en-2-ol;2-ethyl-4-fluoro-6-methylbenzamide?

The canonical SMILES for 4-[4-[4-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]furan-2-yl]phenyl]but-1-en-2-ol;2-ethyl-4-fluoro-6-methylbenzamide is C=C(O)CCc1ccc(-c2cc(CNc3nc(C)c(C)[nH]3)co2)cc1.CCc1cc(F)cc(C)c1C(N)=O.

What is the InChIKey of 4-[4-[4-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]furan-2-yl]phenyl]but-1-en-2-ol;2-ethyl-4-fluoro-6-methylbenzamide?

The InChIKey is YQLQOCFTSFJEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2.C10H12FNO/c1-13(24)4-5-16-6-8-18(9-7-16)19-10-17(12-25-19)11-21-20-22-14(2)15(3)23-20;1-3-7-5-8(11)4-6(2)9(7)10(12)13/h6-10,12,24H,1,4-5,11H2,2-3H3,(H2,21,22,23);4-5H,3H2,1-2H3,(H2,12,13).

What are the key properties of 4-[4-[4-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]furan-2-yl]phenyl]but-1-en-2-ol;2-ethyl-4-fluoro-6-methylbenzamide?

4-[4-[4-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]furan-2-yl]phenyl]but-1-en-2-ol;2-ethyl-4-fluoro-6-methylbenzamide has a molecular weight of 518.63 g/mol, XLogP of 6.70, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]furan-2-yl]phenyl]but-1-en-2-ol;2-ethyl-4-fluoro-6-methylbenzamide is sourced from PubChem (CID 143577937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).