ethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methylamino]propanoate

C18H27NO5 — CID 118176664

IUPACethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methylamino]propanoate
SMILESCCOC(=O)CCNCc1ccc(OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO5/c1-5-22-16(20)10-11-19-12-14-6-8-15(9-7-14)23-13-17(21)24-18(2,3)4/h6-9,19H,5,10-13H2,1-4H3
InChIKeyXCSSTZYANFATRO-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.45
Rot. Bonds9

About ethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methylamino]propanoate

ethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methylamino]propanoate (PubChem CID 118176664) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methylamino]propanoate
PubChem CID118176664
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Nameethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methylamino]propanoate
SMILESCCOC(=O)CCNCc1ccc(OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO5/c1-5-22-16(20)10-11-19-12-14-6-8-15(9-7-14)23-13-17(21)24-18(2,3)4/h6-9,19H,5,10-13H2,1-4H3
InChIKeyXCSSTZYANFATRO-UHFFFAOYSA-N
XLogP2.45
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoate
CID 118176686
tert-butyl 3-(benzylamino)propanoate
CID 10776134
ethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate
CID 70696698
methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate
CID 60649490
ethyl 3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methylamino]propanoate
CID 118176672
tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 14775456
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate
CID 164606764
ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate
CID 118176608
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
ethyl 3-[[6-(4-ethylphenoxy)-3-pyridinyl]methylamino]propanoate
CID 118176696
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methylamino]propanoate?
The IUPAC name of ethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methylamino]propanoate (CID 118176664) is ethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methylamino]propanoate?
The canonical SMILES for ethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methylamino]propanoate is CCOC(=O)CCNCc1ccc(OCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methylamino]propanoate?
The InChIKey is XCSSTZYANFATRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-5-22-16(20)10-11-19-12-14-6-8-15(9-7-14)23-13-17(21)24-18(2,3)4/h6-9,19H,5,10-13H2,1-4H3.
What are the key properties of ethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methylamino]propanoate?
ethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methylamino]propanoate has a molecular weight of 337.42 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methylamino]propanoate is sourced from PubChem (CID 118176664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).