tert-butyl 2-[4-[4-(5-amino-2-pyridinyl)phenoxy]butoxy]acetate

C21H28N2O4 — CID 167366130

IUPACtert-butyl 2-[4-[4-(5-amino-2-pyridinyl)phenoxy]butoxy]acetate
SMILESCC(C)(C)OC(=O)COCCCCOc1ccc(-c2ccc(N)cn2)cc1
InChIInChI=1S/C21H28N2O4/c1-21(2,3)27-20(24)15-25-12-4-5-13-26-18-9-6-16(7-10-18)19-11-8-17(22)14-23-19/h6-11,14H,4-5,12-13,15,22H2,1-3H3
InChIKeyODOAVFXDABGGDB-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.85
Rot. Bonds9

About tert-butyl 2-[4-[4-(5-amino-2-pyridinyl)phenoxy]butoxy]acetate

tert-butyl 2-[4-[4-(5-amino-2-pyridinyl)phenoxy]butoxy]acetate (PubChem CID 167366130) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-(5-amino-2-pyridinyl)phenoxy]butoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-(5-amino-2-pyridinyl)phenoxy]butoxy]acetate
PubChem CID167366130
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nametert-butyl 2-[4-[4-(5-amino-2-pyridinyl)phenoxy]butoxy]acetate
SMILESCC(C)(C)OC(=O)COCCCCOc1ccc(-c2ccc(N)cn2)cc1
InChIInChI=1S/C21H28N2O4/c1-21(2,3)27-20(24)15-25-12-4-5-13-26-18-9-6-16(7-10-18)19-11-8-17(22)14-23-19/h6-11,14H,4-5,12-13,15,22H2,1-3H3
InChIKeyODOAVFXDABGGDB-UHFFFAOYSA-N
XLogP3.85
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate
CID 170003687
tert-butyl 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate
CID 162116260
6-(4-ethoxyphenyl)pyridin-3-amine
CID 79018845
tert-butyl 2-[2-[2-(4-propan-2-ylphenyl)pyrimidin-5-yl]oxyethoxy]acetate
CID 126654447
6-(4-pentoxyphenyl)pyridine-3-carboxylic acid
CID 12576503
6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 12576504
tert-butyl 2-[5-[4-(4-methylphenoxy)phenyl]pentoxy]acetate
CID 139655729
6-[4-(5-amino-2-pyridinyl)phenyl]pyridin-3-amine
CID 25187082
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 167192994
1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one
CID 142407940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-(5-amino-2-pyridinyl)phenoxy]butoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[4-(5-amino-2-pyridinyl)phenoxy]butoxy]acetate (CID 167366130) is tert-butyl 2-[4-[4-(5-amino-2-pyridinyl)phenoxy]butoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-(5-amino-2-pyridinyl)phenoxy]butoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-(5-amino-2-pyridinyl)phenoxy]butoxy]acetate is CC(C)(C)OC(=O)COCCCCOc1ccc(-c2ccc(N)cn2)cc1.
What is the InChIKey of tert-butyl 2-[4-[4-(5-amino-2-pyridinyl)phenoxy]butoxy]acetate?
The InChIKey is ODOAVFXDABGGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-21(2,3)27-20(24)15-25-12-4-5-13-26-18-9-6-16(7-10-18)19-11-8-17(22)14-23-19/h6-11,14H,4-5,12-13,15,22H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[4-(5-amino-2-pyridinyl)phenoxy]butoxy]acetate?
tert-butyl 2-[4-[4-(5-amino-2-pyridinyl)phenoxy]butoxy]acetate has a molecular weight of 372.47 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-(5-amino-2-pyridinyl)phenoxy]butoxy]acetate is sourced from PubChem (CID 167366130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).