3-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylbenzoate

C20H22NO4- — CID 6957833

IUPAC3-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylbenzoate
SMILESCc1c(NC(=O)COc2ccc(C(C)(C)C)cc2)cccc1C(=O)[O-]
InChIInChI=1S/C20H23NO4/c1-13-16(19(23)24)6-5-7-17(13)21-18(22)12-25-15-10-8-14(9-11-15)20(2,3)4/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)/p-1
InChIKeyPGVDWUCFYFCTDZ-UHFFFAOYSA-M
MW340.40 g/mol
LogP2.67
Rot. Bonds5

About 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylbenzoate

3-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylbenzoate (PubChem CID 6957833) has the molecular formula C20H22NO4- and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Name3-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylbenzoate
PubChem CID6957833
Molecular FormulaC20H22NO4-
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name3-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylbenzoate
SMILESCc1c(NC(=O)COc2ccc(C(C)(C)C)cc2)cccc1C(=O)[O-]
InChIInChI=1S/C20H23NO4/c1-13-16(19(23)24)6-5-7-17(13)21-18(22)12-25-15-10-8-14(9-11-15)20(2,3)4/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)/p-1
InChIKeyPGVDWUCFYFCTDZ-UHFFFAOYSA-M
XLogP2.67
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7855530
2-methyl-3-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoate
CID 6959438
methyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate
CID 1301700
2-(4-tert-butylphenoxy)-N-(2-nitrophenyl)acetamide
CID 2787302
2-(4-tert-butylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1185791
3-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylbenzoate
CID 4176095
zinc bis(2-[(2-phenoxyacetyl)amino]benzoate)
CID 67733128
2-[[2-(3-methylphenoxy)acetyl]amino]benzoate
CID 7035586
4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid
CID 1230927
5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7317544
2-(4-tert-butylphenoxy)-N-phenylacetamide
CID 963342
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid
CID 40910613

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylbenzoate?
The IUPAC name of 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylbenzoate (CID 6957833) is 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylbenzoate.
What is the SMILES notation for 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylbenzoate?
The canonical SMILES for 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylbenzoate is Cc1c(NC(=O)COc2ccc(C(C)(C)C)cc2)cccc1C(=O)[O-].
What is the InChIKey of 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylbenzoate?
The InChIKey is PGVDWUCFYFCTDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23NO4/c1-13-16(19(23)24)6-5-7-17(13)21-18(22)12-25-15-10-8-14(9-11-15)20(2,3)4/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)/p-1.
What are the key properties of 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylbenzoate?
3-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylbenzoate has a molecular weight of 340.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylbenzoate is sourced from PubChem (CID 6957833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).