tert-butyl N-[2-[4-[2-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethyl]carbamate

C26H31N3O4 — CID 166554986

IUPACtert-butyl N-[2-[4-[2-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethyl]carbamate
SMILESCCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc(OCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H31N3O4/c1-5-21-22(17-6-10-19(30)11-7-17)16-29-24(27)23(21)18-8-12-20(13-9-18)32-15-14-28-25(31)33-26(2,3)4/h6-13,16,30H,5,14-15H2,1-4H3,(H2,27,29)(H,28,31)
InChIKeyOOBUBTUTJWSNEU-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.17
Rot. Bonds7

About tert-butyl N-[2-[4-[2-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[2-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethyl]carbamate (PubChem CID 166554986) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethyl]carbamate
PubChem CID166554986
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nametert-butyl N-[2-[4-[2-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethyl]carbamate
SMILESCCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc(OCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H31N3O4/c1-5-21-22(17-6-10-19(30)11-7-17)16-29-24(27)23(21)18-8-12-20(13-9-18)32-15-14-28-25(31)33-26(2,3)4/h6-13,16,30H,5,14-15H2,1-4H3,(H2,27,29)(H,28,31)
InChIKeyOOBUBTUTJWSNEU-UHFFFAOYSA-N
XLogP5.17
TPSA106.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.17
H-Bond Donors ≤ 53
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 N-[2-[2-[2-[4-[2-amino-4-ethyl-5-[6-(methylcarbamoyl)-3-pyridinyl]-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166555712
tert-butyl N-[2-[3-[3-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]propylamino]-3-oxopropoxy]ethyl]carbamate
CID 166555618
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
tert-butyl N-[4-ethyl-3-(4-hydroxyphenyl)-5-[6-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]-3-pyridinyl]-2-pyridinyl]carbamate
CID 166554991
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]propyl]carbamate
CID 167437352
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] propanoate
CID 54575055
2-[2-(2-aminoethoxy)ethoxy]-N-[2-[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]indazol-1-yl]ethyl]acetamide
CID 167271418

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethyl]carbamate (CID 166554986) is tert-butyl N-[2-[4-[2-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethyl]carbamate is CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc(OCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[2-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethyl]carbamate?
The InChIKey is OOBUBTUTJWSNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-5-21-22(17-6-10-19(30)11-7-17)16-29-24(27)23(21)18-8-12-20(13-9-18)32-15-14-28-25(31)33-26(2,3)4/h6-13,16,30H,5,14-15H2,1-4H3,(H2,27,29)(H,28,31).
What are the key properties of tert-butyl N-[2-[4-[2-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-[2-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethyl]carbamate has a molecular weight of 449.55 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 166554986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).