ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate

C23H28N2O3 — CID 149079669

IUPACethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate
SMILESCCOC(=O)CC1COc2ccc(N3CC(N)C3)cc2C1Cc1ccccc1
InChIInChI=1S/C23H28N2O3/c1-2-27-23(26)11-17-15-28-22-9-8-19(25-13-18(24)14-25)12-21(22)20(17)10-16-6-4-3-5-7-16/h3-9,12,17-18,20H,2,10-11,13-15,24H2,1H3
InChIKeyQQBMMAQJEOYLJS-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.12
Rot. Bonds6

About ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate

ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate (PubChem CID 149079669) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate
PubChem CID149079669
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Nameethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate
SMILESCCOC(=O)CC1COc2ccc(N3CC(N)C3)cc2C1Cc1ccccc1
InChIInChI=1S/C23H28N2O3/c1-2-27-23(26)11-17-15-28-22-9-8-19(25-13-18(24)14-25)12-21(22)20(17)10-16-6-4-3-5-7-16/h3-9,12,17-18,20H,2,10-11,13-15,24H2,1H3
InChIKeyQQBMMAQJEOYLJS-UHFFFAOYSA-N
XLogP3.12
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate?
The IUPAC name of ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate (CID 149079669) is ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate is CCOC(=O)CC1COc2ccc(N3CC(N)C3)cc2C1Cc1ccccc1.
What is the InChIKey of ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate?
The InChIKey is QQBMMAQJEOYLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-2-27-23(26)11-17-15-28-22-9-8-19(25-13-18(24)14-25)12-21(22)20(17)10-16-6-4-3-5-7-16/h3-9,12,17-18,20H,2,10-11,13-15,24H2,1H3.
What are the key properties of ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate?
ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate has a molecular weight of 380.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate is sourced from PubChem (CID 149079669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).