tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate

C22H27N3O4 — CID 108916974

IUPACtert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)29-21(28)23-15-20(27)25-18-12-10-17(11-13-18)24-19(26)14-9-16-7-5-4-6-8-16/h4-8,10-13H,9,14-15H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyBAOSSWLWJYBQSD-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.72
Rot. Bonds7

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

tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate (PubChem CID 108916974) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate
PubChem CID108916974
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nametert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)29-21(28)23-15-20(27)25-18-12-10-17(11-13-18)24-19(26)14-9-16-7-5-4-6-8-16/h4-8,10-13H,9,14-15H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyBAOSSWLWJYBQSD-UHFFFAOYSA-N
XLogP3.72
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate
CID 108917038
tert-butyl N-[2-[4-[3-(3-fluorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate
CID 108917037
tert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917800
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094
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-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108921325
N-[4-[[2-(methylamino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54820849
N-[4-[(2-anilinoacetyl)amino]phenyl]-3-phenylpropanamide
CID 54810342
tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate
CID 29265817
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861
tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate (CID 108916974) is tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccc(NC(=O)CCc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate?
The InChIKey is BAOSSWLWJYBQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-22(2,3)29-21(28)23-15-20(27)25-18-12-10-17(11-13-18)24-19(26)14-9-16-7-5-4-6-8-16/h4-8,10-13H,9,14-15H2,1-3H3,(H,23,28)(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate is sourced from PubChem (CID 108916974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).