ethyl 2-[[3-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]benzoyl]amino]acetate

C28H38N2O5 — CID 142425322

IUPACethyl 2-[[3-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]benzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1cccc(NC(=O)CCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIInChI=1S/C28H38N2O5/c1-7-34-25(32)18-29-26(33)20-9-8-10-22(17-20)30-24(31)15-16-35-23-13-11-21(12-14-23)28(5,6)19-27(2,3)4/h8-14,17H,7,15-16,18-19H2,1-6H3,(H,29,33)(H,30,31)
InChIKeyMEYYAXJQRCFQRO-UHFFFAOYSA-N
MW482.62 g/mol
LogP5.10
Rot. Bonds11

About ethyl 2-[[3-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]benzoyl]amino]acetate

ethyl 2-[[3-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]benzoyl]amino]acetate (PubChem CID 142425322) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is ethyl 2-[[3-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]benzoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]benzoyl]amino]acetate
PubChem CID142425322
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Nameethyl 2-[[3-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]benzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1cccc(NC(=O)CCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIInChI=1S/C28H38N2O5/c1-7-34-25(32)18-29-26(33)20-9-8-10-22(17-20)30-24(31)15-16-35-23-13-11-21(12-14-23)28(5,6)19-27(2,3)4/h8-14,17H,7,15-16,18-19H2,1-6H3,(H,29,33)(H,30,31)
InChIKeyMEYYAXJQRCFQRO-UHFFFAOYSA-N
XLogP5.10
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[3-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]benzoyl]amino]acetate with MolForge

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Related Compounds

N-[3-(trifluoromethoxy)phenyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanamide
CID 172634599
3-[[2-(4-ethoxyanilino)acetyl]amino]-N-ethylbenzamide
CID 54811015
methyl 2-[[3-[[2-(4-propoxyphenoxy)acetyl]amino]benzoyl]amino]acetate
CID 55750199
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 2389753
ethyl 2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]-1,3-thiazole-4-carboxylate
CID 172634622
propyl 3-[3-(4-methylphenoxy)propanoylamino]benzoate
CID 108802826
N-methyl-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide
CID 17233162
N-ethyl-3-[[2-(3-propoxyanilino)acetyl]amino]benzamide
CID 36861007
3-(4-tert-butylphenoxy)-N-(3-chlorophenyl)propanamide
CID 2408222
ethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate
CID 17196916
ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide
CID 54821404

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]benzoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]benzoyl]amino]acetate (CID 142425322) is ethyl 2-[[3-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]benzoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]benzoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]benzoyl]amino]acetate is CCOC(=O)CNC(=O)c1cccc(NC(=O)CCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c1.
What is the InChIKey of ethyl 2-[[3-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]benzoyl]amino]acetate?
The InChIKey is MEYYAXJQRCFQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-7-34-25(32)18-29-26(33)20-9-8-10-22(17-20)30-24(31)15-16-35-23-13-11-21(12-14-23)28(5,6)19-27(2,3)4/h8-14,17H,7,15-16,18-19H2,1-6H3,(H,29,33)(H,30,31).
What are the key properties of ethyl 2-[[3-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]benzoyl]amino]acetate?
ethyl 2-[[3-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]benzoyl]amino]acetate has a molecular weight of 482.62 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]benzoyl]amino]acetate is sourced from PubChem (CID 142425322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).