tert-butyl 2-methyl-2-[4-[4-oxo-4-[2-(propylcarbamoyl)hydrazinyl]butyl]phenoxy]propanoate

C22H35N3O5 — CID 11316150

IUPACtert-butyl 2-methyl-2-[4-[4-oxo-4-[2-(propylcarbamoyl)hydrazinyl]butyl]phenoxy]propanoate
SMILESCCCNC(=O)NNC(=O)CCCc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H35N3O5/c1-7-15-23-20(28)25-24-18(26)10-8-9-16-11-13-17(14-12-16)29-22(5,6)19(27)30-21(2,3)4/h11-14H,7-10,15H2,1-6H3,(H,24,26)(H2,23,25,28)
InChIKeyXPPFKQHOLNKMNF-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.25
Rot. Bonds9

About tert-butyl 2-methyl-2-[4-[4-oxo-4-[2-(propylcarbamoyl)hydrazinyl]butyl]phenoxy]propanoate

tert-butyl 2-methyl-2-[4-[4-oxo-4-[2-(propylcarbamoyl)hydrazinyl]butyl]phenoxy]propanoate (PubChem CID 11316150) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[4-[4-oxo-4-[2-(propylcarbamoyl)hydrazinyl]butyl]phenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[4-[4-oxo-4-[2-(propylcarbamoyl)hydrazinyl]butyl]phenoxy]propanoate
PubChem CID11316150
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Nametert-butyl 2-methyl-2-[4-[4-oxo-4-[2-(propylcarbamoyl)hydrazinyl]butyl]phenoxy]propanoate
SMILESCCCNC(=O)NNC(=O)CCCc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H35N3O5/c1-7-15-23-20(28)25-24-18(26)10-8-9-16-11-13-17(14-12-16)29-22(5,6)19(27)30-21(2,3)4/h11-14H,7-10,15H2,1-6H3,(H,24,26)(H2,23,25,28)
InChIKeyXPPFKQHOLNKMNF-UHFFFAOYSA-N
XLogP3.25
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-methyl-2-[4-[3-oxo-3-(propylamino)propyl]phenoxy]propanoate
CID 18766558
tert-butyl 2-[4-(2-hydroxyethyl)phenoxy]-2-methylpropanoate
CID 24754221
ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate
CID 59015968
tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate
CID 177072985
tert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate
CID 59643448
tert-butyl 2-methyl-2-[4-[4-oxo-4-[3-phenyl-N-(trifluoromethyl)anilino]butyl]phenoxy]propanoate
CID 90961323
tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate
CID 162755789
ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate
CID 69099777
tert-butyl (4-butylphenyl) carbonate
CID 22625486
4-(4-methoxyphenyl)-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119500056
3-[2-(4-tert-butylphenyl)ethylcarbamoylamino]-N-propylpropanamide
CID 87037217
methyl 1-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butanoyl]cyclopentane-1-carboxylate
CID 118309769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[4-[4-oxo-4-[2-(propylcarbamoyl)hydrazinyl]butyl]phenoxy]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[4-[4-oxo-4-[2-(propylcarbamoyl)hydrazinyl]butyl]phenoxy]propanoate (CID 11316150) is tert-butyl 2-methyl-2-[4-[4-oxo-4-[2-(propylcarbamoyl)hydrazinyl]butyl]phenoxy]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[4-[4-oxo-4-[2-(propylcarbamoyl)hydrazinyl]butyl]phenoxy]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[4-[4-oxo-4-[2-(propylcarbamoyl)hydrazinyl]butyl]phenoxy]propanoate is CCCNC(=O)NNC(=O)CCCc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-methyl-2-[4-[4-oxo-4-[2-(propylcarbamoyl)hydrazinyl]butyl]phenoxy]propanoate?
The InChIKey is XPPFKQHOLNKMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-7-15-23-20(28)25-24-18(26)10-8-9-16-11-13-17(14-12-16)29-22(5,6)19(27)30-21(2,3)4/h11-14H,7-10,15H2,1-6H3,(H,24,26)(H2,23,25,28).
What are the key properties of tert-butyl 2-methyl-2-[4-[4-oxo-4-[2-(propylcarbamoyl)hydrazinyl]butyl]phenoxy]propanoate?
tert-butyl 2-methyl-2-[4-[4-oxo-4-[2-(propylcarbamoyl)hydrazinyl]butyl]phenoxy]propanoate has a molecular weight of 421.54 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[4-[4-oxo-4-[2-(propylcarbamoyl)hydrazinyl]butyl]phenoxy]propanoate is sourced from PubChem (CID 11316150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).