3-[7-[2-(diaminomethylideneamino)ethoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoic acid

C15H20N4O4 — CID 18462564

IUPAC3-[7-[2-(diaminomethylideneamino)ethoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoic acid
SMILESNC(N)=NCCOc1ccc2c(c1)NC(=O)C(CCC(=O)O)C2
InChIInChI=1S/C15H20N4O4/c16-15(17)18-5-6-23-11-3-1-9-7-10(2-4-13(20)21)14(22)19-12(9)8-11/h1,3,8,10H,2,4-7H2,(H,19,22)(H,20,21)(H4,16,17,18)
InChIKeyRLKWVFAEDAUGRN-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.31
Rot. Bonds7

About 3-[7-[2-(diaminomethylideneamino)ethoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoic acid

3-[7-[2-(diaminomethylideneamino)ethoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoic acid (PubChem CID 18462564) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[7-[2-(diaminomethylideneamino)ethoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[2-(diaminomethylideneamino)ethoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoic acid
PubChem CID18462564
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name3-[7-[2-(diaminomethylideneamino)ethoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoic acid
SMILESNC(N)=NCCOc1ccc2c(c1)NC(=O)C(CCC(=O)O)C2
InChIInChI=1S/C15H20N4O4/c16-15(17)18-5-6-23-11-3-1-9-7-10(2-4-13(20)21)14(22)19-12(9)8-11/h1,3,8,10H,2,4-7H2,(H,19,22)(H,20,21)(H4,16,17,18)
InChIKeyRLKWVFAEDAUGRN-UHFFFAOYSA-N
XLogP0.31
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 3-[7-[2-(diaminomethylideneamino)ethoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoic acid?
The IUPAC name of 3-[7-[2-(diaminomethylideneamino)ethoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoic acid (CID 18462564) is 3-[7-[2-(diaminomethylideneamino)ethoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-[2-(diaminomethylideneamino)ethoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoic acid?
The canonical SMILES for 3-[7-[2-(diaminomethylideneamino)ethoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoic acid is NC(N)=NCCOc1ccc2c(c1)NC(=O)C(CCC(=O)O)C2.
What is the InChIKey of 3-[7-[2-(diaminomethylideneamino)ethoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoic acid?
The InChIKey is RLKWVFAEDAUGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c16-15(17)18-5-6-23-11-3-1-9-7-10(2-4-13(20)21)14(22)19-12(9)8-11/h1,3,8,10H,2,4-7H2,(H,19,22)(H,20,21)(H4,16,17,18).
What are the key properties of 3-[7-[2-(diaminomethylideneamino)ethoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoic acid?
3-[7-[2-(diaminomethylideneamino)ethoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoic acid has a molecular weight of 320.35 g/mol, XLogP of 0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-(diaminomethylideneamino)ethoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoic acid is sourced from PubChem (CID 18462564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).