methyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate

C22H26N2O4 — CID 113176285

IUPACmethyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(CC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)=O)c1
InChIInChI=1S/C22H26N2O4/c1-15(25)24(19-8-6-7-16(13-19)21(27)28-5)14-20(26)23-18-11-9-17(10-12-18)22(2,3)4/h6-13H,14H2,1-5H3,(H,23,26)
InChIKeyHDNLFWBNPJTARD-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.76
Rot. Bonds5

About methyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate

methyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate (PubChem CID 113176285) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
PubChem CID113176285
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(CC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)=O)c1
InChIInChI=1S/C22H26N2O4/c1-15(25)24(19-8-6-7-16(13-19)21(27)28-5)14-20(26)23-18-11-9-17(10-12-18)22(2,3)4/h6-13H,14H2,1-5H3,(H,23,26)
InChIKeyHDNLFWBNPJTARD-UHFFFAOYSA-N
XLogP3.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 113176312
methyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 113176290
2-(N-acetyl-3-methoxyanilino)-N-(4-tert-butylphenyl)acetamide
CID 113173405
methyl 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate
CID 113176339
methyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate
CID 113171429
2-(N,3-diacetylanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 113175504
2-(N-acetyl-3-cyanoanilino)-N-(4-tert-butylphenyl)acetamide
CID 113180933
methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate
CID 113176932
2-(N,3-diacetylanilino)-N-phenylacetamide
CID 113175453
methyl 4-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 113176468
2-(N-acetyl-4-ethylanilino)-N-(4-tert-butylphenyl)acetamide
CID 113169317
methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 113176469

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate (CID 113176285) is methyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1cccc(N(CC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)=O)c1.
What is the InChIKey of methyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is HDNLFWBNPJTARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15(25)24(19-8-6-7-16(13-19)21(27)28-5)14-20(26)23-18-11-9-17(10-12-18)22(2,3)4/h6-13H,14H2,1-5H3,(H,23,26).
What are the key properties of methyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate?
methyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 113176285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).