tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate

C26H30ClN3O4 — CID 18015812

IUPACtert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
SMILESC#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(CC)cc1
InChIInChI=1S/C26H30ClN3O4/c1-7-18-12-14-19(15-13-18)23(24(32)29-22-17(3)10-9-11-20(22)27)30(8-2)21(31)16-28-25(33)34-26(4,5)6/h2,9-15,23H,7,16H2,1,3-6H3,(H,28,33)(H,29,32)
InChIKeyNGJRPFGJYDNBET-UHFFFAOYSA-N
MW484.00 g/mol
LogP4.83
Rot. Bonds7

About tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate (PubChem CID 18015812) has the molecular formula C26H30ClN3O4 and a molecular weight of 484.00 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
PubChem CID18015812
Molecular FormulaC26H30ClN3O4
Molecular Weight484.00 g/mol
Exact Mass483.19
IUPAC Nametert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
SMILESC#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(CC)cc1
InChIInChI=1S/C26H30ClN3O4/c1-7-18-12-14-19(15-13-18)23(24(32)29-22-17(3)10-9-11-20(22)27)30(8-2)21(31)16-28-25(33)34-26(4,5)6/h2,9-15,23H,7,16H2,1,3-6H3,(H,28,33)(H,29,32)
InChIKeyNGJRPFGJYDNBET-UHFFFAOYSA-N
XLogP4.83
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015842
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-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
CID 18016622
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-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018317
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-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015783
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-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015392
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015167
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015632

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate (CID 18015812) is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate is C#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(CC)cc1.
What is the InChIKey of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The InChIKey is NGJRPFGJYDNBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4/c1-7-18-12-14-19(15-13-18)23(24(32)29-22-17(3)10-9-11-20(22)27)30(8-2)21(31)16-28-25(33)34-26(4,5)6/h2,9-15,23H,7,16H2,1,3-6H3,(H,28,33)(H,29,32).
What are the key properties of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate has a molecular weight of 484.00 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).