tert-butyl N-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-N-propylcarbamate

C18H25BrN2O4 — CID 70986127

IUPACtert-butyl N-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-N-propylcarbamate
SMILESCCCN(CC(=O)NCC(=O)c1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25BrN2O4/c1-5-10-21(17(24)25-18(2,3)4)12-16(23)20-11-15(22)13-6-8-14(19)9-7-13/h6-9H,5,10-12H2,1-4H3,(H,20,23)
InChIKeyNDRVJAMPYQKVLI-UHFFFAOYSA-N
MW413.31 g/mol
LogP3.40
Rot. Bonds7

About tert-butyl N-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-N-propylcarbamate

tert-butyl N-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-N-propylcarbamate (PubChem CID 70986127) has the molecular formula C18H25BrN2O4 and a molecular weight of 413.31 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-N-propylcarbamate
PubChem CID70986127
Molecular FormulaC18H25BrN2O4
Molecular Weight413.31 g/mol
Exact Mass412.10
IUPAC Nametert-butyl N-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-N-propylcarbamate
SMILESCCCN(CC(=O)NCC(=O)c1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25BrN2O4/c1-5-10-21(17(24)25-18(2,3)4)12-16(23)20-11-15(22)13-6-8-14(19)9-7-13/h6-9H,5,10-12H2,1-4H3,(H,20,23)
InChIKeyNDRVJAMPYQKVLI-UHFFFAOYSA-N
XLogP3.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-N-propylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-N-propylcarbamate (CID 70986127) is tert-butyl N-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-N-propylcarbamate is CCCN(CC(=O)NCC(=O)c1ccc(Br)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-N-propylcarbamate?
The InChIKey is NDRVJAMPYQKVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O4/c1-5-10-21(17(24)25-18(2,3)4)12-16(23)20-11-15(22)13-6-8-14(19)9-7-13/h6-9H,5,10-12H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl N-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-N-propylcarbamate?
tert-butyl N-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-N-propylcarbamate has a molecular weight of 413.31 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-N-propylcarbamate is sourced from PubChem (CID 70986127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).