2-[7-[2-(diaminomethylideneamino)ethoxy]-1-ethyl-2-oxoquinolin-3-yl]acetic acid;2,2,2-trifluoroacetic acid

C18H21F3N4O6 — CID 18462734

IUPAC2-[7-[2-(diaminomethylideneamino)ethoxy]-1-ethyl-2-oxoquinolin-3-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCn1c(=O)c(CC(=O)O)cc2ccc(OCCN=C(N)N)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O4.C2HF3O2/c1-2-20-13-9-12(24-6-5-19-16(17)18)4-3-10(13)7-11(15(20)23)8-14(21)22;3-2(4,5)1(6)7/h3-4,7,9H,2,5-6,8H2,1H3,(H,21,22)(H4,17,18,19);(H,6,7)
InChIKeyOLXHULNQXIHQDY-UHFFFAOYSA-N
MW446.38 g/mol
LogP0.93
Rot. Bonds7

About 2-[7-[2-(diaminomethylideneamino)ethoxy]-1-ethyl-2-oxoquinolin-3-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[7-[2-(diaminomethylideneamino)ethoxy]-1-ethyl-2-oxoquinolin-3-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 18462734) has the molecular formula C18H21F3N4O6 and a molecular weight of 446.38 g/mol. Its IUPAC name is 2-[7-[2-(diaminomethylideneamino)ethoxy]-1-ethyl-2-oxoquinolin-3-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[7-[2-(diaminomethylideneamino)ethoxy]-1-ethyl-2-oxoquinolin-3-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID18462734
Molecular FormulaC18H21F3N4O6
Molecular Weight446.38 g/mol
Exact Mass446.14
IUPAC Name2-[7-[2-(diaminomethylideneamino)ethoxy]-1-ethyl-2-oxoquinolin-3-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCn1c(=O)c(CC(=O)O)cc2ccc(OCCN=C(N)N)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O4.C2HF3O2/c1-2-20-13-9-12(24-6-5-19-16(17)18)4-3-10(13)7-11(15(20)23)8-14(21)22;3-2(4,5)1(6)7/h3-4,7,9H,2,5-6,8H2,1H3,(H,21,22)(H4,17,18,19);(H,6,7)
InChIKeyOLXHULNQXIHQDY-UHFFFAOYSA-N
XLogP0.93
TPSA170.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(diaminomethylideneamino)ethoxy]-1-ethyl-2-oxoquinolin-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[7-[2-(diaminomethylideneamino)ethoxy]-1-ethyl-2-oxoquinolin-3-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 18462734) is 2-[7-[2-(diaminomethylideneamino)ethoxy]-1-ethyl-2-oxoquinolin-3-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[7-[2-(diaminomethylideneamino)ethoxy]-1-ethyl-2-oxoquinolin-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[7-[2-(diaminomethylideneamino)ethoxy]-1-ethyl-2-oxoquinolin-3-yl]acetic acid;2,2,2-trifluoroacetic acid is CCn1c(=O)c(CC(=O)O)cc2ccc(OCCN=C(N)N)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[7-[2-(diaminomethylideneamino)ethoxy]-1-ethyl-2-oxoquinolin-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OLXHULNQXIHQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4.C2HF3O2/c1-2-20-13-9-12(24-6-5-19-16(17)18)4-3-10(13)7-11(15(20)23)8-14(21)22;3-2(4,5)1(6)7/h3-4,7,9H,2,5-6,8H2,1H3,(H,21,22)(H4,17,18,19);(H,6,7).
What are the key properties of 2-[7-[2-(diaminomethylideneamino)ethoxy]-1-ethyl-2-oxoquinolin-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[7-[2-(diaminomethylideneamino)ethoxy]-1-ethyl-2-oxoquinolin-3-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 446.38 g/mol, XLogP of 0.93, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(diaminomethylideneamino)ethoxy]-1-ethyl-2-oxoquinolin-3-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18462734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).