tert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate

C23H29N3O5 — CID 108917353

IUPACtert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccccc1NC(=O)CCCOc1ccccc1
InChIInChI=1S/C23H29N3O5/c1-23(2,3)31-22(29)24-16-21(28)26-19-13-8-7-12-18(19)25-20(27)14-9-15-30-17-10-5-4-6-11-17/h4-8,10-13H,9,14-16H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyGAVNUDKSFOWIDI-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.95
Rot. Bonds9

About tert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate

tert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate (PubChem CID 108917353) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate
PubChem CID108917353
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Nametert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccccc1NC(=O)CCCOc1ccccc1
InChIInChI=1S/C23H29N3O5/c1-23(2,3)31-22(29)24-16-21(28)26-19-13-8-7-12-18(19)25-20(27)14-9-15-30-17-10-5-4-6-11-17/h4-8,10-13H,9,14-16H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyGAVNUDKSFOWIDI-UHFFFAOYSA-N
XLogP3.95
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate
CID 108920262
tert-butyl N-[2-[2-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]carbamate
CID 108917414
tert-butyl N-[2-[2-[(4-ethoxybenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917328
tert-butyl N-[2-[2-[[(E)-but-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917462
tert-butyl N-[3-oxo-3-[2-[(3-phenoxypropanoylamino)methyl]anilino]propyl]carbamate
CID 108920928
tert-butyl N-[3-oxo-3-[[2-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920927
N-[2-(3-aminopropanoylamino)phenyl]-4-phenoxybutanamide
CID 82034361
tert-butyl N-[2-[2-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917369
tert-butyl N-[2-oxo-2-[[1-(4-phenoxybutanoyl)piperidin-4-yl]amino]ethyl]carbamate
CID 108548165
tert-butyl N-[2-(2,3-dimethylanilino)-2-oxoethyl]carbamate
CID 23200830
tert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate
CID 108917155
tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate
CID 9032052

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate (CID 108917353) is tert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccccc1NC(=O)CCCOc1ccccc1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate?
The InChIKey is GAVNUDKSFOWIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-23(2,3)31-22(29)24-16-21(28)26-19-13-8-7-12-18(19)25-20(27)14-9-15-30-17-10-5-4-6-11-17/h4-8,10-13H,9,14-16H2,1-3H3,(H,24,29)(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate has a molecular weight of 427.50 g/mol, XLogP of 3.95, 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-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate is sourced from PubChem (CID 108917353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).