ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate

C24H36N2O5 — CID 23322753

IUPACethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)CN1CCCCCCC(NC(CCc2ccccc2)C(=O)OCC)C1=O
InChIInChI=1S/C24H36N2O5/c1-3-30-22(27)18-26-17-11-6-5-10-14-20(23(26)28)25-21(24(29)31-4-2)16-15-19-12-8-7-9-13-19/h7-9,12-13,20-21,25H,3-6,10-11,14-18H2,1-2H3
InChIKeySEZXEXUHFPSDIF-UHFFFAOYSA-N
MW432.56 g/mol
LogP2.86
Rot. Bonds10

About ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate

ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate (PubChem CID 23322753) has the molecular formula C24H36N2O5 and a molecular weight of 432.56 g/mol. Its IUPAC name is ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate
PubChem CID23322753
Molecular FormulaC24H36N2O5
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC Nameethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)CN1CCCCCCC(NC(CCc2ccccc2)C(=O)OCC)C1=O
InChIInChI=1S/C24H36N2O5/c1-3-30-22(27)18-26-17-11-6-5-10-14-20(23(26)28)25-21(24(29)31-4-2)16-15-19-12-8-7-9-13-19/h7-9,12-13,20-21,25H,3-6,10-11,14-18H2,1-2H3
InChIKeySEZXEXUHFPSDIF-UHFFFAOYSA-N
XLogP2.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate with MolForge

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Related Compounds

2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 23322742
2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid
CID 23322524
ethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
CID 56990838
methyl (2S)-2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoazepan-1-yl]-4-methylpentanoate
CID 10647053
2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid
CID 54440962
7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
CID 2751
(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrochloride
CID 70393319
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid
CID 70477640
2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid
CID 70547240
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid;hydrochloride
CID 13338738
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 66746620
3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid
CID 13341498

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate?
The IUPAC name of ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate (CID 23322753) is ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate?
The canonical SMILES for ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate is CCOC(=O)CN1CCCCCCC(NC(CCc2ccccc2)C(=O)OCC)C1=O.
What is the InChIKey of ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate?
The InChIKey is SEZXEXUHFPSDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O5/c1-3-30-22(27)18-26-17-11-6-5-10-14-20(23(26)28)25-21(24(29)31-4-2)16-15-19-12-8-7-9-13-19/h7-9,12-13,20-21,25H,3-6,10-11,14-18H2,1-2H3.
What are the key properties of ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate?
ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate has a molecular weight of 432.56 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 23322753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).