ethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate

C21H25NO4 — CID 132653597

IUPACethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(C)Oc2cc(C)ccc2C)c1C
InChIInChI=1S/C21H25NO4/c1-6-25-21(24)17-8-7-9-18(15(17)4)22-20(23)16(5)26-19-12-13(2)10-11-14(19)3/h7-12,16H,6H2,1-5H3,(H,22,23)
InChIKeyKBYCPCJCWKRRSG-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.19
Rot. Bonds6

About ethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate

ethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate (PubChem CID 132653597) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate
PubChem CID132653597
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(C)Oc2cc(C)ccc2C)c1C
InChIInChI=1S/C21H25NO4/c1-6-25-21(24)17-8-7-9-18(15(17)4)22-20(23)16(5)26-19-12-13(2)10-11-14(19)3/h7-12,16H,6H2,1-5H3,(H,22,23)
InChIKeyKBYCPCJCWKRRSG-UHFFFAOYSA-N
XLogP4.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate
CID 92674298
ethyl 5-chloro-4-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methoxybenzoate
CID 53266963
ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 95078439
3-[[(2S)-2-(2,4-dimethylphenoxy)propanoyl]amino]-2-methylbenzamide
CID 95706566
N-[2-(aminomethyl)phenyl]-2-(2,5-dimethylphenoxy)propanamide
CID 16793258
3-[2-(2,5-dimethylphenoxy)butanoylamino]-2-methylbenzamide
CID 53284293
ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate
CID 1019527
methyl 2-methyl-3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 26076182
ethyl 2-[[(2S)-2-(2-ethylphenoxy)propanoyl]amino]benzoate
CID 92685092
(2S)-2-(2,5-dimethylphenoxy)-N-(2-phenylphenyl)propanamide
CID 40866622
ethyl 2-[2-(3,5-dimethylphenoxy)propanoylamino]benzoate
CID 17034409
ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
CID 100648134

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate (CID 132653597) is ethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate is CCOC(=O)c1cccc(NC(=O)C(C)Oc2cc(C)ccc2C)c1C.
What is the InChIKey of ethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate?
The InChIKey is KBYCPCJCWKRRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-6-25-21(24)17-8-7-9-18(15(17)4)22-20(23)16(5)26-19-12-13(2)10-11-14(19)3/h7-12,16H,6H2,1-5H3,(H,22,23).
What are the key properties of ethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate?
ethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate has a molecular weight of 355.43 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate is sourced from PubChem (CID 132653597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).