ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate

C17H25NO4 — CID 166125629

IUPACethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate
SMILESCCOC(=O)CCCOc1cc(OCC)cc2c1CC(N)C2
InChIInChI=1S/C17H25NO4/c1-3-20-14-9-12-8-13(18)10-15(12)16(11-14)22-7-5-6-17(19)21-4-2/h9,11,13H,3-8,10,18H2,1-2H3
InChIKeyZSGAMKWLTFQHOL-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.23
Rot. Bonds8

About ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate

ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate (PubChem CID 166125629) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate
PubChem CID166125629
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate
SMILESCCOC(=O)CCCOc1cc(OCC)cc2c1CC(N)C2
InChIInChI=1S/C17H25NO4/c1-3-20-14-9-12-8-13(18)10-15(12)16(11-14)22-7-5-6-17(19)21-4-2/h9,11,13H,3-8,10,18H2,1-2H3
InChIKeyZSGAMKWLTFQHOL-UHFFFAOYSA-N
XLogP2.23
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(2-amino-6-propoxy-2,3-dihydro-1H-inden-4-yl)pentanoate
CID 166125643
ethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate
CID 166125946
4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal
CID 166125541
4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal;methoxyethane
CID 166125540
ethyl 5-[[(7S)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pentanoate
CID 54113482
ethyl 5-[(7-amino-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]pentanoate
CID 14848615
ethyl 3-(2-amino-5-ethoxy-2,3-dihydro-1H-inden-4-yl)propanoate
CID 167179371
methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]propanoate
CID 166125549
ethyl 4-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)butanoate
CID 167179376
5-(2-amino-7-ethoxy-2,3-dihydro-1H-inden-5-yl)pentanoic acid
CID 166126182
ethyl 2-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-5-yl)oxy]acetate
CID 166125448
ethyl 5-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-4-yl)pentanoate
CID 166125619

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate?
The IUPAC name of ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate (CID 166125629) is ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate.
What is the SMILES notation for ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate?
The canonical SMILES for ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate is CCOC(=O)CCCOc1cc(OCC)cc2c1CC(N)C2.
What is the InChIKey of ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate?
The InChIKey is ZSGAMKWLTFQHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-20-14-9-12-8-13(18)10-15(12)16(11-14)22-7-5-6-17(19)21-4-2/h9,11,13H,3-8,10,18H2,1-2H3.
What are the key properties of ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate?
ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate has a molecular weight of 307.39 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate is sourced from PubChem (CID 166125629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).