4-chloro-1-fluoro-2-methylbenzene;N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-(dimethylamino)-N-methylbutanamide;ethene;formaldehyde

C28H40ClFN4O2 — CID 143223936

About 4-chloro-1-fluoro-2-methylbenzene;N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-(dimethylamino)-N-methylbutanamide;ethene;formaldehyde

4-chloro-1-fluoro-2-methylbenzene;N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-(dimethylamino)-N-methylbutanamide;ethene;formaldehyde (PubChem CID 143223936) has the molecular formula C28H40ClFN4O2 and a molecular weight of 519.11 g/mol. Its IUPAC name is 4-chloro-1-fluoro-2-methylbenzene;N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-(dimethylamino)-N-methylbutanamide;ethene;formaldehyde.

Molecular Properties

• Compound Name: 4-chloro-1-fluoro-2-methylbenzene;N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-(dimethylamino)-N-methylbutanamide;ethene;formaldehyde
• PubChem CID: 143223936
• Molecular Formula: C28H40ClFN4O2
• Molecular Weight: 519.11 g/mol
• Exact Mass: 518.28
• IUPAC Name: 4-chloro-1-fluoro-2-methylbenzene;N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-(dimethylamino)-N-methylbutanamide;ethene;formaldehyde
• SMILES: C=C.C=O.CN(C)CCCC(=O)N(C)CCc1ccc(C2=NCCN2)cc1.Cc1cc(Cl)ccc1F
• InChI: InChI=1S/C18H28N4O.C7H6ClF.C2H4.CH2O/c1-21(2)13-4-5-17(23)22(3)14-10-15-6-8-16(9-7-15)18-19-11-12-20-18;1-5-4-6(8)2-3-7(5)9;2*1-2/h6-9H,4-5,10-14H2,1-3H3,(H,19,20);2-4H,1H3;1-2H2;1H2
• InChIKey: YUNOGWCZCSTRNJ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 65.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.11
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-fluoro-2-methylbenzene;N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-(dimethylamino)-N-methylbutanamide;ethene;formaldehyde?

The IUPAC name of 4-chloro-1-fluoro-2-methylbenzene;N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-(dimethylamino)-N-methylbutanamide;ethene;formaldehyde (CID 143223936) is 4-chloro-1-fluoro-2-methylbenzene;N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-(dimethylamino)-N-methylbutanamide;ethene;formaldehyde.

What is the SMILES notation for 4-chloro-1-fluoro-2-methylbenzene;N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-(dimethylamino)-N-methylbutanamide;ethene;formaldehyde?

The canonical SMILES for 4-chloro-1-fluoro-2-methylbenzene;N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-(dimethylamino)-N-methylbutanamide;ethene;formaldehyde is C=C.C=O.CN(C)CCCC(=O)N(C)CCc1ccc(C2=NCCN2)cc1.Cc1cc(Cl)ccc1F.

What is the InChIKey of 4-chloro-1-fluoro-2-methylbenzene;N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-(dimethylamino)-N-methylbutanamide;ethene;formaldehyde?

The InChIKey is YUNOGWCZCSTRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.C7H6ClF.C2H4.CH2O/c1-21(2)13-4-5-17(23)22(3)14-10-15-6-8-16(9-7-15)18-19-11-12-20-18;1-5-4-6(8)2-3-7(5)9;2*1-2/h6-9H,4-5,10-14H2,1-3H3,(H,19,20);2-4H,1H3;1-2H2;1H2.

What are the key properties of 4-chloro-1-fluoro-2-methylbenzene;N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-(dimethylamino)-N-methylbutanamide;ethene;formaldehyde?

4-chloro-1-fluoro-2-methylbenzene;N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-(dimethylamino)-N-methylbutanamide;ethene;formaldehyde has a molecular weight of 519.11 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-fluoro-2-methylbenzene;N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-(dimethylamino)-N-methylbutanamide;ethene;formaldehyde is sourced from PubChem (CID 143223936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).