tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate

C23H28ClN3O5 — CID 18015167

IUPACtert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
SMILESCc1cccc(Cl)c1NC(=O)C(c1cccc(O)c1)N(C)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H28ClN3O5/c1-14-8-6-11-17(24)19(14)26-21(30)20(15-9-7-10-16(28)12-15)27(5)18(29)13-25-22(31)32-23(2,3)4/h6-12,20,28H,13H2,1-5H3,(H,25,31)(H,26,30)
InChIKeyXCVROLLUMSLMMK-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.02
Rot. Bonds6

About tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate (PubChem CID 18015167) has the molecular formula C23H28ClN3O5 and a molecular weight of 461.95 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
PubChem CID18015167
Molecular FormulaC23H28ClN3O5
Molecular Weight461.95 g/mol
Exact Mass461.17
IUPAC Nametert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
SMILESCc1cccc(Cl)c1NC(=O)C(c1cccc(O)c1)N(C)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H28ClN3O5/c1-14-8-6-11-17(24)19(14)26-21(30)20(15-9-7-10-16(28)12-15)27(5)18(29)13-25-22(31)32-23(2,3)4/h6-12,20,28H,13H2,1-5H3,(H,25,31)(H,26,30)
InChIKeyXCVROLLUMSLMMK-UHFFFAOYSA-N
XLogP4.02
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015242
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015197
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017417
tert-butyl N-[2-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018317
tert-butyl N-[2-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18019022
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017432
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017222
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015392
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015632
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019427
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-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate (CID 18015167) is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate is Cc1cccc(Cl)c1NC(=O)C(c1cccc(O)c1)N(C)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
The InChIKey is XCVROLLUMSLMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5/c1-14-8-6-11-17(24)19(14)26-21(30)20(15-9-7-10-16(28)12-15)27(5)18(29)13-25-22(31)32-23(2,3)4/h6-12,20,28H,13H2,1-5H3,(H,25,31)(H,26,30).
What are the key properties of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate has a molecular weight of 461.95 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).