tert-butyl N-[2-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate

C25H33N3O4 — CID 18015239

IUPACtert-butyl N-[2-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
SMILESCCc1ccc(C(C(=O)NCc2ccccc2)N(C)C(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H33N3O4/c1-6-18-12-14-20(15-13-18)22(23(30)26-16-19-10-8-7-9-11-19)28(5)21(29)17-27-24(31)32-25(2,3)4/h7-15,22H,6,16-17H2,1-5H3,(H,26,30)(H,27,31)
InChIKeyWLHLEGQMWHPFAM-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.59
Rot. Bonds8

About tert-butyl N-[2-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate (PubChem CID 18015239) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
PubChem CID18015239
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nametert-butyl N-[2-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
SMILESCCc1ccc(C(C(=O)NCc2ccccc2)N(C)C(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H33N3O4/c1-6-18-12-14-20(15-13-18)22(23(30)26-16-19-10-8-7-9-11-19)28(5)21(29)17-27-24(31)32-25(2,3)4/h7-15,22H,6,16-17H2,1-5H3,(H,26,30)(H,27,31)
InChIKeyWLHLEGQMWHPFAM-UHFFFAOYSA-N
XLogP3.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015254
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060839
tert-butyl N-[2-[[2-(butylamino)-2-oxo-1-phenylethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015085
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017369
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016799
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-2-oxoethyl]carbamate
CID 18017654
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-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019649
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18013244
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-tert-butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041174
tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017249
tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020024

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate (CID 18015239) is tert-butyl N-[2-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate is CCc1ccc(C(C(=O)NCc2ccccc2)N(C)C(=O)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
The InChIKey is WLHLEGQMWHPFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-6-18-12-14-20(15-13-18)22(23(30)26-16-19-10-8-7-9-11-19)28(5)21(29)17-27-24(31)32-25(2,3)4/h7-15,22H,6,16-17H2,1-5H3,(H,26,30)(H,27,31).
What are the key properties of tert-butyl N-[2-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate has a molecular weight of 439.56 g/mol, XLogP of 3.59, 8 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-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).