2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxoquinolin-3-yl]acetic acid

C22H24N4O4 — CID 18462624

IUPAC2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxoquinolin-3-yl]acetic acid
SMILESNC(N)=NCCCOc1ccc2cc(CC(=O)O)c(=O)n(Cc3ccccc3)c2c1
InChIInChI=1S/C22H24N4O4/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/h1-3,5-8,11,13H,4,9-10,12,14H2,(H,27,28)(H4,23,24,25)
InChIKeyMHZSLCVQVADXPV-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.72
Rot. Bonds9

About 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxoquinolin-3-yl]acetic acid

2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxoquinolin-3-yl]acetic acid (PubChem CID 18462624) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxoquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxoquinolin-3-yl]acetic acid
PubChem CID18462624
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxoquinolin-3-yl]acetic acid
SMILESNC(N)=NCCCOc1ccc2cc(CC(=O)O)c(=O)n(Cc3ccccc3)c2c1
InChIInChI=1S/C22H24N4O4/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/h1-3,5-8,11,13H,4,9-10,12,14H2,(H,27,28)(H4,23,24,25)
InChIKeyMHZSLCVQVADXPV-UHFFFAOYSA-N
XLogP1.72
TPSA132.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

N-(3-methoxyphenyl)-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide
CID 9550180
methyl 5-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-1-benzazepine-4-carboxylate
CID 168283671
N-[(4-Ethoxyphenyl)methyl]-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-YL)oxy]butanamide
CID 9551319
7-ethoxy-3-[(4-hydroxyanilino)methyl]-1H-quinolin-2-one
CID 25705951
1-Methyl-2-oxo-7-phenylmethoxyquinoline-3-carboxylic acid
CID 72696732
1-Ethyl-2-oxo-7-phenylmethoxyquinoline-3-carboxylic acid
CID 72696733
1-Benzyl-2-oxo-7-phenylmethoxyquinoline-3-carboxylic acid
CID 72696734
N-(2-(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)ethyl)-2-phenoxyacetamide
CID 4526694
3-(7-(diethylamino)-2-oxo-2H-chromen-3-yl)-4-hydroxyquinolin-2(1H)-one
CID 54686490
Butanoic acid, 4-((1,2-dihydro-2-oxo-7-quinolinyl)oxy)-
CID 13112614
[1-Ethyl-7-(2-guanidino-ethoxy)-2-oxo-1,2-dihydro-quinolin-3-yl]acetic Acid Trifluoroacetate
CID 18462734
2-[7-[1-(Diaminomethylideneamino)propoxy]-1-ethyl-2-oxoquinolin-3-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 69977958

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxoquinolin-3-yl]acetic acid?
The IUPAC name of 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxoquinolin-3-yl]acetic acid (CID 18462624) is 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxoquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxoquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxoquinolin-3-yl]acetic acid is NC(N)=NCCCOc1ccc2cc(CC(=O)O)c(=O)n(Cc3ccccc3)c2c1.
What is the InChIKey of 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxoquinolin-3-yl]acetic acid?
The InChIKey is MHZSLCVQVADXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/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/h1-3,5-8,11,13H,4,9-10,12,14H2,(H,27,28)(H4,23,24,25).
What are the key properties of 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxoquinolin-3-yl]acetic acid?
2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxoquinolin-3-yl]acetic acid has a molecular weight of 408.46 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-7-[3-(diaminomethylideneamino)propoxy]-2-oxoquinolin-3-yl]acetic acid is sourced from PubChem (CID 18462624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).