ethyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate

C22H27NO4 — CID 133162806

IUPACethyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Oc2cc(C)ccc2C(C)C)cc1
InChIInChI=1S/C22H27NO4/c1-6-26-22(25)17-8-10-18(11-9-17)23-21(24)16(5)27-20-13-15(4)7-12-19(20)14(2)3/h7-14,16H,6H2,1-5H3,(H,23,24)
InChIKeyXIJPNGSYXFKQHU-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.70
Rot. Bonds7

About ethyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate

ethyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate (PubChem CID 133162806) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is ethyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate
PubChem CID133162806
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nameethyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Oc2cc(C)ccc2C(C)C)cc1
InChIInChI=1S/C22H27NO4/c1-6-26-22(25)17-8-10-18(11-9-17)23-21(24)16(5)27-20-13-15(4)7-12-19(20)14(2)3/h7-14,16H,6H2,1-5H3,(H,23,24)
InChIKeyXIJPNGSYXFKQHU-UHFFFAOYSA-N
XLogP4.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
CID 94018798
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427
N-[4-(cyanomethyl)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133261993
(2S)-2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 100558876
N-(3,4-difluorophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133219312
ethyl 4-[[(2S)-2-(2-methoxyphenoxy)propanoyl]amino]benzoate
CID 42082114
ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 95078439
2-(5-methyl-2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166790
ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate
CID 889850
N-(2-ethoxyphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 134012633
(2S)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 100516543
butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate
CID 53266872

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate (CID 133162806) is ethyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)Oc2cc(C)ccc2C(C)C)cc1.
What is the InChIKey of ethyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate?
The InChIKey is XIJPNGSYXFKQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-6-26-22(25)17-8-10-18(11-9-17)23-21(24)16(5)27-20-13-15(4)7-12-19(20)14(2)3/h7-14,16H,6H2,1-5H3,(H,23,24).
What are the key properties of ethyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate?
ethyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate has a molecular weight of 369.46 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate is sourced from PubChem (CID 133162806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).