methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate

C20H24N2O3 — CID 9082993

IUPACmethyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H24N2O3/c1-20(2,3)15-7-11-17(12-8-15)22-18(23)13-21-16-9-5-14(6-10-16)19(24)25-4/h5-12,21H,13H2,1-4H3,(H,22,23)
InChIKeyJOQVBTHTCGLNOV-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.82
Rot. Bonds5

About methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate

methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate (PubChem CID 9082993) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
PubChem CID9082993
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namemethyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H24N2O3/c1-20(2,3)15-7-11-17(12-8-15)22-18(23)13-21-16-9-5-14(6-10-16)19(24)25-4/h5-12,21H,13H2,1-4H3,(H,22,23)
InChIKeyJOQVBTHTCGLNOV-UHFFFAOYSA-N
XLogP3.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 9083088
methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 9083102
methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate
CID 54816789
methyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 710358
methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate
CID 54816861
methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate
CID 9413553
methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173575
methyl 4-[[2-[4-(dipropylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54816864
methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 26506872
methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate
CID 603629
methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate
CID 109010179

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate (CID 9082993) is methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(NCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is JOQVBTHTCGLNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-20(2,3)15-7-11-17(12-8-15)22-18(23)13-21-16-9-5-14(6-10-16)19(24)25-4/h5-12,21H,13H2,1-4H3,(H,22,23).
What are the key properties of methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate?
methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 340.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 9082993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).