3-[3-ethoxypropyl-(7-fluoro-2-methylquinoline-3-carbonyl)amino]-2-methylpropanoic acid

C20H25FN2O4 — CID 119208299

IUPAC3-[3-ethoxypropyl-(7-fluoro-2-methylquinoline-3-carbonyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1cc2ccc(F)cc2nc1C
InChIInChI=1S/C20H25FN2O4/c1-4-27-9-5-8-23(12-13(2)20(25)26)19(24)17-10-15-6-7-16(21)11-18(15)22-14(17)3/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,25,26)
InChIKeyRMFIPTJWMZROME-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.27
Rot. Bonds9

About 3-[3-ethoxypropyl-(7-fluoro-2-methylquinoline-3-carbonyl)amino]-2-methylpropanoic acid

3-[3-ethoxypropyl-(7-fluoro-2-methylquinoline-3-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 119208299) has the molecular formula C20H25FN2O4 and a molecular weight of 376.43 g/mol. Its IUPAC name is 3-[3-ethoxypropyl-(7-fluoro-2-methylquinoline-3-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-ethoxypropyl-(7-fluoro-2-methylquinoline-3-carbonyl)amino]-2-methylpropanoic acid
PubChem CID119208299
Molecular FormulaC20H25FN2O4
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Name3-[3-ethoxypropyl-(7-fluoro-2-methylquinoline-3-carbonyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1cc2ccc(F)cc2nc1C
InChIInChI=1S/C20H25FN2O4/c1-4-27-9-5-8-23(12-13(2)20(25)26)19(24)17-10-15-6-7-16(21)11-18(15)22-14(17)3/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,25,26)
InChIKeyRMFIPTJWMZROME-UHFFFAOYSA-N
XLogP3.27
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
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 3-[3-ethoxypropyl-(7-fluoro-2-methylquinoline-3-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-ethoxypropyl-(7-fluoro-2-methylquinoline-3-carbonyl)amino]-2-methylpropanoic acid (CID 119208299) is 3-[3-ethoxypropyl-(7-fluoro-2-methylquinoline-3-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-ethoxypropyl-(7-fluoro-2-methylquinoline-3-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-ethoxypropyl-(7-fluoro-2-methylquinoline-3-carbonyl)amino]-2-methylpropanoic acid is CCOCCCN(CC(C)C(=O)O)C(=O)c1cc2ccc(F)cc2nc1C.
What is the InChIKey of 3-[3-ethoxypropyl-(7-fluoro-2-methylquinoline-3-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is RMFIPTJWMZROME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O4/c1-4-27-9-5-8-23(12-13(2)20(25)26)19(24)17-10-15-6-7-16(21)11-18(15)22-14(17)3/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,25,26).
What are the key properties of 3-[3-ethoxypropyl-(7-fluoro-2-methylquinoline-3-carbonyl)amino]-2-methylpropanoic acid?
3-[3-ethoxypropyl-(7-fluoro-2-methylquinoline-3-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 376.43 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxypropyl-(7-fluoro-2-methylquinoline-3-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 119208299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).