tert-butyl 2-methyl-2-[4-[3-oxo-3-(propylamino)propyl]phenoxy]propanoate

C20H31NO4 — CID 18766558

IUPACtert-butyl 2-methyl-2-[4-[3-oxo-3-(propylamino)propyl]phenoxy]propanoate
SMILESCCCNC(=O)CCc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H31NO4/c1-7-14-21-17(22)13-10-15-8-11-16(12-9-15)24-20(5,6)18(23)25-19(2,3)4/h8-9,11-12H,7,10,13-14H2,1-6H3,(H,21,22)
InChIKeyZGTPGIXZBZSKOV-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.64
Rot. Bonds8

About tert-butyl 2-methyl-2-[4-[3-oxo-3-(propylamino)propyl]phenoxy]propanoate

tert-butyl 2-methyl-2-[4-[3-oxo-3-(propylamino)propyl]phenoxy]propanoate (PubChem CID 18766558) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[4-[3-oxo-3-(propylamino)propyl]phenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[4-[3-oxo-3-(propylamino)propyl]phenoxy]propanoate
PubChem CID18766558
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nametert-butyl 2-methyl-2-[4-[3-oxo-3-(propylamino)propyl]phenoxy]propanoate
SMILESCCCNC(=O)CCc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H31NO4/c1-7-14-21-17(22)13-10-15-8-11-16(12-9-15)24-20(5,6)18(23)25-19(2,3)4/h8-9,11-12H,7,10,13-14H2,1-6H3,(H,21,22)
InChIKeyZGTPGIXZBZSKOV-UHFFFAOYSA-N
XLogP3.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-methyl-2-[4-[4-oxo-4-[2-(propylcarbamoyl)hydrazinyl]butyl]phenoxy]propanoate
CID 11316150
tert-butyl 2-[4-(2-hydroxyethyl)phenoxy]-2-methylpropanoate
CID 24754221
tert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate
CID 59643448
N-[2-(methylamino)ethyl]-3-(4-propoxyphenyl)propanamide
CID 119502671
3-(4-tert-butylphenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119500998
ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate
CID 59015968
3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid
CID 119177395
3-[4-(ethylsulfamoyl)phenyl]-N-propylpropanamide
CID 2224602
N-propyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 61059305
tert-butyl N-[3-[3-(4-methoxyphenyl)propanoylamino]propyl]-N-[6-[3-[3-(4-methoxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 86577062
N-[2-(3-phenylpropanoylamino)ethyl]butanamide
CID 108573772
3-(4-methoxyphenyl)-N-[8-[3-(4-methoxyphenyl)propanoylamino]octyl]propanamide
CID 4661025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[4-[3-oxo-3-(propylamino)propyl]phenoxy]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[4-[3-oxo-3-(propylamino)propyl]phenoxy]propanoate (CID 18766558) is tert-butyl 2-methyl-2-[4-[3-oxo-3-(propylamino)propyl]phenoxy]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[4-[3-oxo-3-(propylamino)propyl]phenoxy]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[4-[3-oxo-3-(propylamino)propyl]phenoxy]propanoate is CCCNC(=O)CCc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-methyl-2-[4-[3-oxo-3-(propylamino)propyl]phenoxy]propanoate?
The InChIKey is ZGTPGIXZBZSKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-7-14-21-17(22)13-10-15-8-11-16(12-9-15)24-20(5,6)18(23)25-19(2,3)4/h8-9,11-12H,7,10,13-14H2,1-6H3,(H,21,22).
What are the key properties of tert-butyl 2-methyl-2-[4-[3-oxo-3-(propylamino)propyl]phenoxy]propanoate?
tert-butyl 2-methyl-2-[4-[3-oxo-3-(propylamino)propyl]phenoxy]propanoate has a molecular weight of 349.47 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[4-[3-oxo-3-(propylamino)propyl]phenoxy]propanoate is sourced from PubChem (CID 18766558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).