tert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate

C23H28BrN3O4 — CID 108917800

IUPACtert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(CNC(=O)CCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H28BrN3O4/c1-23(2,3)31-22(30)26-15-21(29)27-19-11-6-17(7-12-19)14-25-20(28)13-8-16-4-9-18(24)10-5-16/h4-7,9-12H,8,13-15H2,1-3H3,(H,25,28)(H,26,30)(H,27,29)
InChIKeyUCGQRDSZMUAKHW-UHFFFAOYSA-N
MW490.40 g/mol
LogP4.16
Rot. Bonds8

About tert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate (PubChem CID 108917800) has the molecular formula C23H28BrN3O4 and a molecular weight of 490.40 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
PubChem CID108917800
Molecular FormulaC23H28BrN3O4
Molecular Weight490.40 g/mol
Exact Mass489.13
IUPAC Nametert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(CNC(=O)CCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H28BrN3O4/c1-23(2,3)31-22(30)26-15-21(29)27-19-11-6-17(7-12-19)14-25-20(28)13-8-16-4-9-18(24)10-5-16/h4-7,9-12H,8,13-15H2,1-3H3,(H,25,28)(H,26,30)(H,27,29)
InChIKeyUCGQRDSZMUAKHW-UHFFFAOYSA-N
XLogP4.16
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578
tert-butyl N-[2-[4-[[3-(2-methylphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917776
tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917788
tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate
CID 108916974
tert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917622
tert-butyl N-[2-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917580
tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917695
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094
tert-butyl N-[2-[4-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917582
tert-butyl N-[2-[[4-(methylamino)phenyl]methylamino]-2-oxoethyl]carbamate
CID 142045307
tert-butyl N-[2-[[4-[[2-(3-methylphenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917759
tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917737

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate (CID 108917800) is tert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccc(CNC(=O)CCc2ccc(Br)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is UCGQRDSZMUAKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O4/c1-23(2,3)31-22(30)26-15-21(29)27-19-11-6-17(7-12-19)14-25-20(28)13-8-16-4-9-18(24)10-5-16/h4-7,9-12H,8,13-15H2,1-3H3,(H,25,28)(H,26,30)(H,27,29).
What are the key properties of tert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 490.40 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).