tert-butyl N-[2-[2-(1-adamantylamino)anilino]-2-oxoethyl]carbamate

C23H33N3O3 — CID 60609789

IUPACtert-butyl N-[2-[2-(1-adamantylamino)anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccccc1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H33N3O3/c1-22(2,3)29-21(28)24-14-20(27)25-18-6-4-5-7-19(18)26-23-11-15-8-16(12-23)10-17(9-15)13-23/h4-7,15-17,26H,8-14H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyGOCILMOQUVTWHG-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.53
Rot. Bonds5

About tert-butyl N-[2-[2-(1-adamantylamino)anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-(1-adamantylamino)anilino]-2-oxoethyl]carbamate (PubChem CID 60609789) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(1-adamantylamino)anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(1-adamantylamino)anilino]-2-oxoethyl]carbamate
PubChem CID60609789
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Nametert-butyl N-[2-[2-(1-adamantylamino)anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccccc1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H33N3O3/c1-22(2,3)29-21(28)24-14-20(27)25-18-6-4-5-7-19(18)26-23-11-15-8-16(12-23)10-17(9-15)13-23/h4-7,15-17,26H,8-14H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyGOCILMOQUVTWHG-UHFFFAOYSA-N
XLogP4.53
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[2-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917369
tert-butyl N-[2-[[2-[[2-(1-adamantyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917944
tert-butyl N-[2-[2-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]carbamate
CID 108917414
N-[2-(1-adamantylamino)phenyl]-2-(methanesulfonamido)acetamide
CID 52819195
tert-butyl N-[2-[2-(cyclopentanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917443
tert-butyl N-[2-[2-[[(E)-but-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917462
tert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate
CID 108917353
tert-butyl N-[2-(2,3-dimethylanilino)-2-oxoethyl]carbamate
CID 23200830
2-[2-(1-adamantylamino)anilino]-N-carbamoylacetamide
CID 60613258
tert-butyl N-[2-oxo-2-[2-[(2,3,4-trifluorobenzoyl)amino]anilino]ethyl]carbamate
CID 108917393
tert-butyl N-[2-[2-[(3-methylbenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917372
tert-butyl N-[2-[2-[2-(1,3-dioxolan-2-yl)phenyl]anilino]-2-oxoethyl]carbamate
CID 135017945

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(1-adamantylamino)anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(1-adamantylamino)anilino]-2-oxoethyl]carbamate (CID 60609789) is tert-butyl N-[2-[2-(1-adamantylamino)anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(1-adamantylamino)anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(1-adamantylamino)anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccccc1NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of tert-butyl N-[2-[2-(1-adamantylamino)anilino]-2-oxoethyl]carbamate?
The InChIKey is GOCILMOQUVTWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-22(2,3)29-21(28)24-14-20(27)25-18-6-4-5-7-19(18)26-23-11-15-8-16(12-23)10-17(9-15)13-23/h4-7,15-17,26H,8-14H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of tert-butyl N-[2-[2-(1-adamantylamino)anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-(1-adamantylamino)anilino]-2-oxoethyl]carbamate has a molecular weight of 399.54 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(1-adamantylamino)anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 60609789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).