ethyl 2-[2-(2-butan-2-ylphenoxy)propanoyl-methylamino]acetate

C18H27NO4 — CID 54785154

IUPACethyl 2-[2-(2-butan-2-ylphenoxy)propanoyl-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C(C)Oc1ccccc1C(C)CC
InChIInChI=1S/C18H27NO4/c1-6-13(3)15-10-8-9-11-16(15)23-14(4)18(21)19(5)12-17(20)22-7-2/h8-11,13-14H,6-7,12H2,1-5H3
InChIKeyNKGSCJQMKNBBPB-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.99
Rot. Bonds8

About ethyl 2-[2-(2-butan-2-ylphenoxy)propanoyl-methylamino]acetate

ethyl 2-[2-(2-butan-2-ylphenoxy)propanoyl-methylamino]acetate (PubChem CID 54785154) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 2-[2-(2-butan-2-ylphenoxy)propanoyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-butan-2-ylphenoxy)propanoyl-methylamino]acetate
PubChem CID54785154
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nameethyl 2-[2-(2-butan-2-ylphenoxy)propanoyl-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C(C)Oc1ccccc1C(C)CC
InChIInChI=1S/C18H27NO4/c1-6-13(3)15-10-8-9-11-16(15)23-14(4)18(21)19(5)12-17(20)22-7-2/h8-11,13-14H,6-7,12H2,1-5H3
InChIKeyNKGSCJQMKNBBPB-UHFFFAOYSA-N
XLogP2.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[methyl-(2-propan-2-yloxybenzoyl)amino]acetate
CID 54785098
ethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate
CID 60644082
ethyl 2-[[(1R)-1-(2-methoxyphenyl)ethyl]-methylamino]acetate
CID 94157373
N-benzyl-2-(2-butan-2-ylphenoxy)propanamide
CID 17129862
ethyl 5-(2-butan-2-ylphenoxy)-4-oxopentanoate
CID 103484893
2-(2-butan-2-ylphenoxy)-N-phenylpropanamide
CID 17129825
ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate
CID 78931073
(2R)-N,N-dimethyl-2-(2-propan-2-ylphenoxy)propanamide
CID 94011896
methyl 2-[2-(2-cyanophenoxy)propanoyl-methylamino]acetate
CID 43423964
2-[2-(2-butan-2-ylphenoxy)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 17168955
N,N-diethyl-2-[2-[(1S)-1-hydroxypropyl]phenoxy]propanamide
CID 78930736
N-(4-amino-2-methylphenyl)-2-(2-butan-2-ylphenoxy)propanamide
CID 46735872

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-butan-2-ylphenoxy)propanoyl-methylamino]acetate?
The IUPAC name of ethyl 2-[2-(2-butan-2-ylphenoxy)propanoyl-methylamino]acetate (CID 54785154) is ethyl 2-[2-(2-butan-2-ylphenoxy)propanoyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[2-(2-butan-2-ylphenoxy)propanoyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[2-(2-butan-2-ylphenoxy)propanoyl-methylamino]acetate is CCOC(=O)CN(C)C(=O)C(C)Oc1ccccc1C(C)CC.
What is the InChIKey of ethyl 2-[2-(2-butan-2-ylphenoxy)propanoyl-methylamino]acetate?
The InChIKey is NKGSCJQMKNBBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-6-13(3)15-10-8-9-11-16(15)23-14(4)18(21)19(5)12-17(20)22-7-2/h8-11,13-14H,6-7,12H2,1-5H3.
What are the key properties of ethyl 2-[2-(2-butan-2-ylphenoxy)propanoyl-methylamino]acetate?
ethyl 2-[2-(2-butan-2-ylphenoxy)propanoyl-methylamino]acetate has a molecular weight of 321.42 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-butan-2-ylphenoxy)propanoyl-methylamino]acetate is sourced from PubChem (CID 54785154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).