tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate

C26H31N3O5 — CID 18015904

IUPACtert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
SMILESC#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1c(C)cccc1C
InChIInChI=1S/C26H31N3O5/c1-8-29(21(30)16-27-25(32)34-26(4,5)6)23(22-17(2)10-9-11-18(22)3)24(31)28-19-12-14-20(33-7)15-13-19/h1,9-15,23H,16H2,2-7H3,(H,27,32)(H,28,31)
InChIKeyYEFOQOAAEGUQCA-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.94
Rot. Bonds7

About tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate (PubChem CID 18015904) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
PubChem CID18015904
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Nametert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
SMILESC#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1c(C)cccc1C
InChIInChI=1S/C26H31N3O5/c1-8-29(21(30)16-27-25(32)34-26(4,5)6)23(22-17(2)10-9-11-18(22)3)24(31)28-19-12-14-20(33-7)15-13-19/h1,9-15,23H,16H2,2-7H3,(H,27,32)(H,28,31)
InChIKeyYEFOQOAAEGUQCA-UHFFFAOYSA-N
XLogP3.94
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015895
tert-butyl N-[2-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015899
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015826
tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015331
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015783
tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18016729
tert-butyl N-[2-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018274
tert-butyl N-[2-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015184
tert-butyl N-[1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013339
tert-butyl N-[2-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017134
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015842
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015812

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate (CID 18015904) is tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate is C#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1c(C)cccc1C.
What is the InChIKey of tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The InChIKey is YEFOQOAAEGUQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-8-29(21(30)16-27-25(32)34-26(4,5)6)23(22-17(2)10-9-11-18(22)3)24(31)28-19-12-14-20(33-7)15-13-19/h1,9-15,23H,16H2,2-7H3,(H,27,32)(H,28,31).
What are the key properties of tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate has a molecular weight of 465.55 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).