3-[[10-(2-aminoethyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid

C20H23N3O3 — CID 73430428

IUPAC3-[[10-(2-aminoethyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid
SMILESCc1ccc2c(=NOCCC(=O)O)c3ccccc3n(CCN)c2c1C
InChIInChI=1S/C20H23N3O3/c1-13-7-8-16-19(22-26-12-9-18(24)25)15-5-3-4-6-17(15)23(11-10-21)20(16)14(13)2/h3-8H,9-12,21H2,1-2H3,(H,24,25)
InChIKeyWNYOEWKYXLDFQV-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.68
Rot. Bonds6

About 3-[[10-(2-aminoethyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid

3-[[10-(2-aminoethyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid (PubChem CID 73430428) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[[10-(2-aminoethyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid.

Molecular Properties

Compound Name3-[[10-(2-aminoethyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid
PubChem CID73430428
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-[[10-(2-aminoethyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid
SMILESCc1ccc2c(=NOCCC(=O)O)c3ccccc3n(CCN)c2c1C
InChIInChI=1S/C20H23N3O3/c1-13-7-8-16-19(22-26-12-9-18(24)25)15-5-3-4-6-17(15)23(11-10-21)20(16)14(13)2/h3-8H,9-12,21H2,1-2H3,(H,24,25)
InChIKeyWNYOEWKYXLDFQV-UHFFFAOYSA-N
XLogP2.68
TPSA89.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[10-(2-aminoethyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid?
The IUPAC name of 3-[[10-(2-aminoethyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid (CID 73430428) is 3-[[10-(2-aminoethyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid.
What is the SMILES notation for 3-[[10-(2-aminoethyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid?
The canonical SMILES for 3-[[10-(2-aminoethyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid is Cc1ccc2c(=NOCCC(=O)O)c3ccccc3n(CCN)c2c1C.
What is the InChIKey of 3-[[10-(2-aminoethyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid?
The InChIKey is WNYOEWKYXLDFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-13-7-8-16-19(22-26-12-9-18(24)25)15-5-3-4-6-17(15)23(11-10-21)20(16)14(13)2/h3-8H,9-12,21H2,1-2H3,(H,24,25).
What are the key properties of 3-[[10-(2-aminoethyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid?
3-[[10-(2-aminoethyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid has a molecular weight of 353.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[10-(2-aminoethyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid is sourced from PubChem (CID 73430428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).