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

C21H25N3O3 — CID 18334425

IUPAC2-[(E)-[10-(3-aminopropyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid
SMILESCc1ccc2/c(=N/OC(C)C(=O)O)c3ccccc3n(CCCN)c2c1C
InChIInChI=1S/C21H25N3O3/c1-13-9-10-17-19(23-27-15(3)21(25)26)16-7-4-5-8-18(16)24(12-6-11-22)20(17)14(13)2/h4-5,7-10,15H,6,11-12,22H2,1-3H3,(H,25,26)/b23-19+
InChIKeyGBAPHVBEHVIPLH-FCDQGJHFSA-N
MW367.45 g/mol
LogP3.07
Rot. Bonds6

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

2-[(E)-[10-(3-aminopropyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid (PubChem CID 18334425) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[(E)-[10-(3-aminopropyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid.

Molecular Properties

Compound Name2-[(E)-[10-(3-aminopropyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid
PubChem CID18334425
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-[(E)-[10-(3-aminopropyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid
SMILESCc1ccc2/c(=N/OC(C)C(=O)O)c3ccccc3n(CCCN)c2c1C
InChIInChI=1S/C21H25N3O3/c1-13-9-10-17-19(23-27-15(3)21(25)26)16-7-4-5-8-18(16)24(12-6-11-22)20(17)14(13)2/h4-5,7-10,15H,6,11-12,22H2,1-3H3,(H,25,26)/b23-19+
InChIKeyGBAPHVBEHVIPLH-FCDQGJHFSA-N
XLogP3.07
TPSA89.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(E)-[10-(3-aminopropyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[10-(3-aminopropyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid?
The IUPAC name of 2-[(E)-[10-(3-aminopropyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid (CID 18334425) is 2-[(E)-[10-(3-aminopropyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid.
What is the SMILES notation for 2-[(E)-[10-(3-aminopropyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid?
The canonical SMILES for 2-[(E)-[10-(3-aminopropyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid is Cc1ccc2/c(=N/OC(C)C(=O)O)c3ccccc3n(CCCN)c2c1C.
What is the InChIKey of 2-[(E)-[10-(3-aminopropyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid?
The InChIKey is GBAPHVBEHVIPLH-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-13-9-10-17-19(23-27-15(3)21(25)26)16-7-4-5-8-18(16)24(12-6-11-22)20(17)14(13)2/h4-5,7-10,15H,6,11-12,22H2,1-3H3,(H,25,26)/b23-19+.
What are the key properties of 2-[(E)-[10-(3-aminopropyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid?
2-[(E)-[10-(3-aminopropyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[10-(3-aminopropyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid is sourced from PubChem (CID 18334425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).