tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate

C25H33N3O4 — CID 18015255

IUPACtert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
SMILESCc1cc(C)cc(C(C(=O)Nc2ccccc2C)N(C)C(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H33N3O4/c1-16-12-17(2)14-19(13-16)22(23(30)27-20-11-9-8-10-18(20)3)28(7)21(29)15-26-24(31)32-25(4,5)6/h8-14,22H,15H2,1-7H3,(H,26,31)(H,27,30)
InChIKeyNHTIOYNBRHDDIP-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.27
Rot. Bonds6

About tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate (PubChem CID 18015255) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
PubChem CID18015255
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nametert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
SMILESCc1cc(C)cc(C(C(=O)Nc2ccccc2C)N(C)C(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H33N3O4/c1-16-12-17(2)14-19(13-16)22(23(30)27-20-11-9-8-10-18(20)3)28(7)21(29)15-26-24(31)32-25(4,5)6/h8-14,22H,15H2,1-7H3,(H,26,31)(H,27,30)
InChIKeyNHTIOYNBRHDDIP-UHFFFAOYSA-N
XLogP4.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017415
tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015254
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015256
tert-butyl N-[2-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18015375
methyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18015262
tert-butyl N-[2-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018450
tert-butyl N-[2-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019980
tert-butyl N-[2-[butyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018765
tert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18015945
tert-butyl N-[2-[ethyl-[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18015645
tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060855
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017253

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate (CID 18015255) is tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate is Cc1cc(C)cc(C(C(=O)Nc2ccccc2C)N(C)C(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
The InChIKey is NHTIOYNBRHDDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-16-12-17(2)14-19(13-16)22(23(30)27-20-11-9-8-10-18(20)3)28(7)21(29)15-26-24(31)32-25(4,5)6/h8-14,22H,15H2,1-7H3,(H,26,31)(H,27,30).
What are the key properties of tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate has a molecular weight of 439.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).