tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxopropan-2-yl]carbamate

C25H32ClN3O4 — CID 18009677

IUPACtert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
SMILESCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1
InChIInChI=1S/C25H32ClN3O4/c1-7-29(23(31)17(3)27-24(32)33-25(4,5)6)21(18-13-9-8-10-14-18)22(30)28-20-16(2)12-11-15-19(20)26/h8-15,17,21H,7H2,1-6H3,(H,27,32)(H,28,30)
InChIKeyUHPDUKZTNMPLBG-UHFFFAOYSA-N
MW474.00 g/mol
LogP5.09
Rot. Bonds7

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18009677) has the molecular formula C25H32ClN3O4 and a molecular weight of 474.00 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18009677
Molecular FormulaC25H32ClN3O4
Molecular Weight474.00 g/mol
Exact Mass473.21
IUPAC Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
SMILESCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1
InChIInChI=1S/C25H32ClN3O4/c1-7-29(23(31)17(3)27-24(32)33-25(4,5)6)21(18-13-9-8-10-14-18)22(30)28-20-16(2)12-11-15-19(20)26/h8-15,17,21H,7H2,1-6H3,(H,27,32)(H,28,30)
InChIKeyUHPDUKZTNMPLBG-UHFFFAOYSA-N
XLogP5.09
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038177
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021077
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011102
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009692
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009947
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009828
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011417
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021078
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011327
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043022
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057272
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212874

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxopropan-2-yl]carbamate (CID 18009677) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxopropan-2-yl]carbamate is CCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is UHPDUKZTNMPLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O4/c1-7-29(23(31)17(3)27-24(32)33-25(4,5)6)21(18-13-9-8-10-14-18)22(30)28-20-16(2)12-11-15-19(20)26/h8-15,17,21H,7H2,1-6H3,(H,27,32)(H,28,30).
What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 474.00 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18009677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).