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

C28H39N3O4 — CID 18018765

IUPACtert-butyl N-[2-[butyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cc(C)ccc1C
InChIInChI=1S/C28H39N3O4/c1-8-9-16-31(24(32)18-29-27(34)35-28(5,6)7)25(22-17-19(2)14-15-20(22)3)26(33)30-23-13-11-10-12-21(23)4/h10-15,17,25H,8-9,16,18H2,1-7H3,(H,29,34)(H,30,33)
InChIKeySUDYNMBKSIVAJO-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.45
Rot. Bonds9

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

tert-butyl N-[2-[butyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18018765) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is tert-butyl N-[2-[butyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[butyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID18018765
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Nametert-butyl N-[2-[butyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cc(C)ccc1C
InChIInChI=1S/C28H39N3O4/c1-8-9-16-31(24(32)18-29-27(34)35-28(5,6)7)25(22-17-19(2)14-15-20(22)3)26(33)30-23-13-11-10-12-21(23)4/h10-15,17,25H,8-9,16,18H2,1-7H3,(H,29,34)(H,30,33)
InChIKeySUDYNMBKSIVAJO-UHFFFAOYSA-N
XLogP5.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020565
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019899
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020469
tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020479
tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017341
tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018645
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037860
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026175
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026460
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025605
tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate
CID 18018704
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019674

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[butyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[butyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18018765) is tert-butyl N-[2-[butyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[butyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[butyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is CCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cc(C)ccc1C.
What is the InChIKey of tert-butyl N-[2-[butyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is SUDYNMBKSIVAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-8-9-16-31(24(32)18-29-27(34)35-28(5,6)7)25(22-17-19(2)14-15-20(22)3)26(33)30-23-13-11-10-12-21(23)4/h10-15,17,25H,8-9,16,18H2,1-7H3,(H,29,34)(H,30,33).
What are the key properties of tert-butyl N-[2-[butyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[butyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 481.64 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[butyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).