tert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate

C25H33N3O5 — CID 108917148

IUPACtert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)Nc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H33N3O5/c1-16(2)18-10-12-21(13-11-18)32-17(3)23(30)28-20-9-7-8-19(14-20)27-22(29)15-26-24(31)33-25(4,5)6/h7-14,16-17H,15H2,1-6H3,(H,26,31)(H,27,29)(H,28,30)
InChIKeyMDBRICOGKWQGNW-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.68
Rot. Bonds8

About tert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate

tert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate (PubChem CID 108917148) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate
PubChem CID108917148
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Nametert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)Nc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H33N3O5/c1-16(2)18-10-12-21(13-11-18)32-17(3)23(30)28-20-9-7-8-19(14-20)27-22(29)15-26-24(31)33-25(4,5)6/h7-14,16-17H,15H2,1-6H3,(H,26,31)(H,27,29)(H,28,30)
InChIKeyMDBRICOGKWQGNW-UHFFFAOYSA-N
XLogP4.68
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate
CID 108918406
N-[3-[(2-phenylacetyl)amino]phenyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 17235622
tert-butyl N-[3-oxo-3-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethylamino]propyl]carbamate
CID 108919091
tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917267
3-[2-(4-propan-2-ylphenoxy)propanoylamino]-N-propylbenzamide
CID 17222714
N-tert-butyl-3-[2-(4-propan-2-ylphenoxy)propanoylamino]benzamide
CID 43887303
tert-butyl N-[2-oxo-2-[3-[[2-(2-propan-2-ylphenoxy)propanoylamino]methyl]anilino]ethyl]carbamate
CID 108918397
tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
CID 108917175
tert-butyl N-[2-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethylamino]-2-oxoethyl]carbamate
CID 108537115
tert-butyl N-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917170
tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917112
tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
CID 47451721

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate (CID 108917148) is tert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate is CC(Oc1ccc(C(C)C)cc1)C(=O)Nc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate?
The InChIKey is MDBRICOGKWQGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-16(2)18-10-12-21(13-11-18)32-17(3)23(30)28-20-9-7-8-19(14-20)27-22(29)15-26-24(31)33-25(4,5)6/h7-14,16-17H,15H2,1-6H3,(H,26,31)(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate has a molecular weight of 455.56 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate is sourced from PubChem (CID 108917148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).