ethyl 3-(4-aminophenyl)-2-[(3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]propanoate

C19H24N2O4 — CID 90824961

IUPACethyl 3-(4-aminophenyl)-2-[(3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(N)cc1)/N=C1\CC(=O)C12CCOCC2
InChIInChI=1S/C19H24N2O4/c1-2-25-18(23)15(11-13-3-5-14(20)6-4-13)21-16-12-17(22)19(16)7-9-24-10-8-19/h3-6,15H,2,7-12,20H2,1H3/b21-16+
InChIKeyVDPFNIMQKYQRCY-LTGZKZEYSA-N
MW344.41 g/mol
LogP1.95
Rot. Bonds5

About ethyl 3-(4-aminophenyl)-2-[(3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]propanoate

ethyl 3-(4-aminophenyl)-2-[(3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]propanoate (PubChem CID 90824961) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 3-(4-aminophenyl)-2-[(3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-aminophenyl)-2-[(3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]propanoate
PubChem CID90824961
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nameethyl 3-(4-aminophenyl)-2-[(3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(N)cc1)/N=C1\CC(=O)C12CCOCC2
InChIInChI=1S/C19H24N2O4/c1-2-25-18(23)15(11-13-3-5-14(20)6-4-13)21-16-12-17(22)19(16)7-9-24-10-8-19/h3-6,15H,2,7-12,20H2,1H3/b21-16+
InChIKeyVDPFNIMQKYQRCY-LTGZKZEYSA-N
XLogP1.95
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-aminophenyl)-2-[(3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]propanoate?
The IUPAC name of ethyl 3-(4-aminophenyl)-2-[(3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]propanoate (CID 90824961) is ethyl 3-(4-aminophenyl)-2-[(3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]propanoate.
What is the SMILES notation for ethyl 3-(4-aminophenyl)-2-[(3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]propanoate?
The canonical SMILES for ethyl 3-(4-aminophenyl)-2-[(3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]propanoate is CCOC(=O)C(Cc1ccc(N)cc1)/N=C1\CC(=O)C12CCOCC2.
What is the InChIKey of ethyl 3-(4-aminophenyl)-2-[(3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]propanoate?
The InChIKey is VDPFNIMQKYQRCY-LTGZKZEYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-2-25-18(23)15(11-13-3-5-14(20)6-4-13)21-16-12-17(22)19(16)7-9-24-10-8-19/h3-6,15H,2,7-12,20H2,1H3/b21-16+.
What are the key properties of ethyl 3-(4-aminophenyl)-2-[(3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]propanoate?
ethyl 3-(4-aminophenyl)-2-[(3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]propanoate has a molecular weight of 344.41 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-aminophenyl)-2-[(3-oxo-7-oxaspiro[3.5]nonan-1-ylidene)amino]propanoate is sourced from PubChem (CID 90824961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).