N-[[5-(1-fluoroethenyl)-3,4-dimethylthiophen-2-yl]methyl]-N'-(4-methylidene-2,3-dihydro-1H-quinolin-2-yl)propane-1,3-diamine

C22H28FN3S — CID 163878682

About N-[[5-(1-fluoroethenyl)-3,4-dimethylthiophen-2-yl]methyl]-N'-(4-methylidene-2,3-dihydro-1H-quinolin-2-yl)propane-1,3-diamine

N-[[5-(1-fluoroethenyl)-3,4-dimethylthiophen-2-yl]methyl]-N'-(4-methylidene-2,3-dihydro-1H-quinolin-2-yl)propane-1,3-diamine (PubChem CID 163878682) has the molecular formula C22H28FN3S and a molecular weight of 385.55 g/mol. Its IUPAC name is N-[[5-(1-fluoroethenyl)-3,4-dimethylthiophen-2-yl]methyl]-N'-(4-methylidene-2,3-dihydro-1H-quinolin-2-yl)propane-1,3-diamine.

Molecular Properties

• Compound Name: N-[[5-(1-fluoroethenyl)-3,4-dimethylthiophen-2-yl]methyl]-N'-(4-methylidene-2,3-dihydro-1H-quinolin-2-yl)propane-1,3-diamine
• PubChem CID: 163878682
• Molecular Formula: C22H28FN3S
• Molecular Weight: 385.55 g/mol
• Exact Mass: 385.20
• IUPAC Name: N-[[5-(1-fluoroethenyl)-3,4-dimethylthiophen-2-yl]methyl]-N'-(4-methylidene-2,3-dihydro-1H-quinolin-2-yl)propane-1,3-diamine
• SMILES: C=C1CC(NCCCNCc2sc(C(=C)F)c(C)c2C)Nc2ccccc21
• InChI: InChI=1S/C22H28FN3S/c1-14-12-21(26-19-9-6-5-8-18(14)19)25-11-7-10-24-13-20-15(2)16(3)22(27-20)17(4)23/h5-6,8-9,21,24-26H,1,4,7,10-13H2,2-3H3
• InChIKey: PREOJAHSGZQWGX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 36.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1-fluoroethenyl)-3,4-dimethylthiophen-2-yl]methyl]-N'-(4-methylidene-2,3-dihydro-1H-quinolin-2-yl)propane-1,3-diamine?

The IUPAC name of N-[[5-(1-fluoroethenyl)-3,4-dimethylthiophen-2-yl]methyl]-N'-(4-methylidene-2,3-dihydro-1H-quinolin-2-yl)propane-1,3-diamine (CID 163878682) is N-[[5-(1-fluoroethenyl)-3,4-dimethylthiophen-2-yl]methyl]-N'-(4-methylidene-2,3-dihydro-1H-quinolin-2-yl)propane-1,3-diamine.

What is the SMILES notation for N-[[5-(1-fluoroethenyl)-3,4-dimethylthiophen-2-yl]methyl]-N'-(4-methylidene-2,3-dihydro-1H-quinolin-2-yl)propane-1,3-diamine?

The canonical SMILES for N-[[5-(1-fluoroethenyl)-3,4-dimethylthiophen-2-yl]methyl]-N'-(4-methylidene-2,3-dihydro-1H-quinolin-2-yl)propane-1,3-diamine is C=C1CC(NCCCNCc2sc(C(=C)F)c(C)c2C)Nc2ccccc21.

What is the InChIKey of N-[[5-(1-fluoroethenyl)-3,4-dimethylthiophen-2-yl]methyl]-N'-(4-methylidene-2,3-dihydro-1H-quinolin-2-yl)propane-1,3-diamine?

The InChIKey is PREOJAHSGZQWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3S/c1-14-12-21(26-19-9-6-5-8-18(14)19)25-11-7-10-24-13-20-15(2)16(3)22(27-20)17(4)23/h5-6,8-9,21,24-26H,1,4,7,10-13H2,2-3H3.

What are the key properties of N-[[5-(1-fluoroethenyl)-3,4-dimethylthiophen-2-yl]methyl]-N'-(4-methylidene-2,3-dihydro-1H-quinolin-2-yl)propane-1,3-diamine?

N-[[5-(1-fluoroethenyl)-3,4-dimethylthiophen-2-yl]methyl]-N'-(4-methylidene-2,3-dihydro-1H-quinolin-2-yl)propane-1,3-diamine has a molecular weight of 385.55 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(1-fluoroethenyl)-3,4-dimethylthiophen-2-yl]methyl]-N'-(4-methylidene-2,3-dihydro-1H-quinolin-2-yl)propane-1,3-diamine is sourced from PubChem (CID 163878682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).