2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid

C22H26N4O4 — CID 18462652

IUPAC2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
SMILESNC(N)=NCCCOc1ccc2c(c1)N(Cc1ccccc1)C(=O)C(CC(=O)O)C2
InChIInChI=1S/C22H26N4O4/c23-22(24)25-9-4-10-30-18-8-7-16-11-17(12-20(27)28)21(29)26(19(16)13-18)14-15-5-2-1-3-6-15/h1-3,5-8,13,17H,4,9-12,14H2,(H,27,28)(H4,23,24,25)
InChIKeyGNVMZOQKZJNFOA-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.91
Rot. Bonds9

About 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid

2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid (PubChem CID 18462652) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
PubChem CID18462652
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
SMILESNC(N)=NCCCOc1ccc2c(c1)N(Cc1ccccc1)C(=O)C(CC(=O)O)C2
InChIInChI=1S/C22H26N4O4/c23-22(24)25-9-4-10-30-18-8-7-16-11-17(12-20(27)28)21(29)26(19(16)13-18)14-15-5-2-1-3-6-15/h1-3,5-8,13,17H,4,9-12,14H2,(H,27,28)(H4,23,24,25)
InChIKeyGNVMZOQKZJNFOA-UHFFFAOYSA-N
XLogP1.91
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.91
H-Bond Donors ≤ 53
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 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The IUPAC name of 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid (CID 18462652) is 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid is NC(N)=NCCCOc1ccc2c(c1)N(Cc1ccccc1)C(=O)C(CC(=O)O)C2.
What is the InChIKey of 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The InChIKey is GNVMZOQKZJNFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c23-22(24)25-9-4-10-30-18-8-7-16-11-17(12-20(27)28)21(29)26(19(16)13-18)14-15-5-2-1-3-6-15/h1-3,5-8,13,17H,4,9-12,14H2,(H,27,28)(H4,23,24,25).
What are the key properties of 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid has a molecular weight of 410.47 g/mol, XLogP of 1.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid is sourced from PubChem (CID 18462652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).