ethyl 3-(acridin-9-ylamino)propanoate

C18H18N2O2 — CID 162650654

IUPACethyl 3-(acridin-9-ylamino)propanoate
SMILESCCOC(=O)CCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C18H18N2O2/c1-2-22-17(21)11-12-19-18-13-7-3-5-9-15(13)20-16-10-6-4-8-14(16)18/h3-10H,2,11-12H2,1H3,(H,19,20)
InChIKeyPSAOBSWFKSKRET-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.75
Rot. Bonds5

About ethyl 3-(acridin-9-ylamino)propanoate

ethyl 3-(acridin-9-ylamino)propanoate (PubChem CID 162650654) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 3-(acridin-9-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(acridin-9-ylamino)propanoate
PubChem CID162650654
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Nameethyl 3-(acridin-9-ylamino)propanoate
SMILESCCOC(=O)CCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C18H18N2O2/c1-2-22-17(21)11-12-19-18-13-7-3-5-9-15(13)20-16-10-6-4-8-14(16)18/h3-10H,2,11-12H2,1H3,(H,19,20)
InChIKeyPSAOBSWFKSKRET-UHFFFAOYSA-N
XLogP3.75
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', '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 ethyl 3-(acridin-9-ylamino)propanoate?
The IUPAC name of ethyl 3-(acridin-9-ylamino)propanoate (CID 162650654) is ethyl 3-(acridin-9-ylamino)propanoate.
What is the SMILES notation for ethyl 3-(acridin-9-ylamino)propanoate?
The canonical SMILES for ethyl 3-(acridin-9-ylamino)propanoate is CCOC(=O)CCNc1c2ccccc2nc2ccccc12.
What is the InChIKey of ethyl 3-(acridin-9-ylamino)propanoate?
The InChIKey is PSAOBSWFKSKRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-2-22-17(21)11-12-19-18-13-7-3-5-9-15(13)20-16-10-6-4-8-14(16)18/h3-10H,2,11-12H2,1H3,(H,19,20).
What are the key properties of ethyl 3-(acridin-9-ylamino)propanoate?
ethyl 3-(acridin-9-ylamino)propanoate has a molecular weight of 294.35 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(acridin-9-ylamino)propanoate is sourced from PubChem (CID 162650654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).