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

C26H35N3O5 — CID 108918397

IUPACtert-butyl N-[2-oxo-2-[3-[[2-(2-propan-2-ylphenoxy)propanoylamino]methyl]anilino]ethyl]carbamate
SMILESCC(Oc1ccccc1C(C)C)C(=O)NCc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H35N3O5/c1-17(2)21-12-7-8-13-22(21)33-18(3)24(31)27-15-19-10-9-11-20(14-19)29-23(30)16-28-25(32)34-26(4,5)6/h7-14,17-18H,15-16H2,1-6H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyAYYRXMIADFMHLJ-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.36
Rot. Bonds9

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

tert-butyl N-[2-oxo-2-[3-[[2-(2-propan-2-ylphenoxy)propanoylamino]methyl]anilino]ethyl]carbamate (PubChem CID 108918397) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[3-[[2-(2-propan-2-ylphenoxy)propanoylamino]methyl]anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[3-[[2-(2-propan-2-ylphenoxy)propanoylamino]methyl]anilino]ethyl]carbamate
PubChem CID108918397
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Nametert-butyl N-[2-oxo-2-[3-[[2-(2-propan-2-ylphenoxy)propanoylamino]methyl]anilino]ethyl]carbamate
SMILESCC(Oc1ccccc1C(C)C)C(=O)NCc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H35N3O5/c1-17(2)21-12-7-8-13-22(21)33-18(3)24(31)27-15-19-10-9-11-20(14-19)29-23(30)16-28-25(32)34-26(4,5)6/h7-14,17-18H,15-16H2,1-6H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyAYYRXMIADFMHLJ-UHFFFAOYSA-N
XLogP4.36
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
tert-butyl N-[2-[3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918357
tert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate
CID 108918406
tert-butyl N-[2-[3-[(2,2-dimethylpropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918539
tert-butyl N-[2-[3-[[(2,6-dimethoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918311
(2R)-N-[(3-propan-2-yloxyphenyl)methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 92683578
tert-butyl N-[2-[3-[[3-(2-methylphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918569
tert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate
CID 108917148
tert-butyl N-[2-oxo-2-[3-[[[2-(2,3,6-trimethylphenoxy)acetyl]amino]methyl]anilino]ethyl]carbamate
CID 108918405
tert-butyl N-[2-[3-[[2-(2-ethoxyphenoxy)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917139
tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918514
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[3-[[2-(2-propan-2-ylphenoxy)propanoylamino]methyl]anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[3-[[2-(2-propan-2-ylphenoxy)propanoylamino]methyl]anilino]ethyl]carbamate (CID 108918397) is tert-butyl N-[2-oxo-2-[3-[[2-(2-propan-2-ylphenoxy)propanoylamino]methyl]anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[3-[[2-(2-propan-2-ylphenoxy)propanoylamino]methyl]anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[3-[[2-(2-propan-2-ylphenoxy)propanoylamino]methyl]anilino]ethyl]carbamate is CC(Oc1ccccc1C(C)C)C(=O)NCc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[3-[[2-(2-propan-2-ylphenoxy)propanoylamino]methyl]anilino]ethyl]carbamate?
The InChIKey is AYYRXMIADFMHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-17(2)21-12-7-8-13-22(21)33-18(3)24(31)27-15-19-10-9-11-20(14-19)29-23(30)16-28-25(32)34-26(4,5)6/h7-14,17-18H,15-16H2,1-6H3,(H,27,31)(H,28,32)(H,29,30).
What are the key properties of tert-butyl N-[2-oxo-2-[3-[[2-(2-propan-2-ylphenoxy)propanoylamino]methyl]anilino]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[3-[[2-(2-propan-2-ylphenoxy)propanoylamino]methyl]anilino]ethyl]carbamate has a molecular weight of 469.58 g/mol, XLogP of 4.36, 9 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-(2-propan-2-ylphenoxy)propanoylamino]methyl]anilino]ethyl]carbamate is sourced from PubChem (CID 108918397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).