tert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

C26H35N3O6 — CID 18018604

IUPACtert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(O)cc1
InChIInChI=1S/C26H35N3O6/c1-6-7-16-29(22(31)17-27-25(33)35-26(2,3)4)23(18-8-12-20(30)13-9-18)24(32)28-19-10-14-21(34-5)15-11-19/h8-15,23,30H,6-7,16-17H2,1-5H3,(H,27,33)(H,28,32)
InChIKeyWGEORIUJAALOKX-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.23
Rot. Bonds10

About tert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18018604) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is tert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID18018604
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Nametert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(O)cc1
InChIInChI=1S/C26H35N3O6/c1-6-7-16-29(22(31)17-27-25(33)35-26(2,3)4)23(18-8-12-20(30)13-9-18)24(32)28-19-10-14-21(34-5)15-11-19/h8-15,23,30H,6-7,16-17H2,1-5H3,(H,27,33)(H,28,32)
InChIKeyWGEORIUJAALOKX-UHFFFAOYSA-N
XLogP4.23
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015184
tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020329
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017254
tert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18018593
tert-butyl N-[2-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017134
tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019219
tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020479
tert-butyl N-[2-[butyl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018661
tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020304
tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210356
tert-butyl N-[2-[butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018676
tert-butyl N-[1-[hexyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048244

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18018604) is tert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is CCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is WGEORIUJAALOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-6-7-16-29(22(31)17-27-25(33)35-26(2,3)4)23(18-8-12-20(30)13-9-18)24(32)28-19-10-14-21(34-5)15-11-19/h8-15,23,30H,6-7,16-17H2,1-5H3,(H,27,33)(H,28,32).
What are the key properties of tert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 485.58 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).