[2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate

C21H26N2O5 — CID 69163314

IUPAC[2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate
SMILESCCCC(=O)Oc1c(NC(=O)OC(C)(C)C)cccc1Oc1ccc(N)cc1
InChIInChI=1S/C21H26N2O5/c1-5-7-18(24)27-19-16(23-20(25)28-21(2,3)4)8-6-9-17(19)26-15-12-10-14(22)11-13-15/h6,8-13H,5,7,22H2,1-4H3,(H,23,25)
InChIKeySAGSSDWHVXUTBJ-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.11
Rot. Bonds6

About [2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate

[2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate (PubChem CID 69163314) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate.

Molecular Properties

Compound Name[2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate
PubChem CID69163314
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate
SMILESCCCC(=O)Oc1c(NC(=O)OC(C)(C)C)cccc1Oc1ccc(N)cc1
InChIInChI=1S/C21H26N2O5/c1-5-7-18(24)27-19-16(23-20(25)28-21(2,3)4)8-6-9-17(19)26-15-12-10-14(22)11-13-15/h6,8-13H,5,7,22H2,1-4H3,(H,23,25)
InChIKeySAGSSDWHVXUTBJ-UHFFFAOYSA-N
XLogP5.11
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate
CID 175485903
(2-acetamido-6-phenoxyphenyl) butanoate
CID 175184242
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid
CID 67270338
tert-butyl N-(6-methoxynaphthalen-1-yl)carbamate
CID 12843045
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218
[2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate
CID 175075104
tert-butyl 2-[2-amino-5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyanilino]acetate
CID 91108048
tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate
CID 159167301
ethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate
CID 169273604
tert-butyl N-(1-benzothiophen-4-yl)carbamate
CID 18542532
tert-butyl N-[2-(2-aminoethoxy)phenyl]carbamate
CID 22620024
[2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate
CID 174448482

Frequently Asked Questions

What is the IUPAC name of [2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate?
The IUPAC name of [2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate (CID 69163314) is [2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate.
What is the SMILES notation for [2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate?
The canonical SMILES for [2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate is CCCC(=O)Oc1c(NC(=O)OC(C)(C)C)cccc1Oc1ccc(N)cc1.
What is the InChIKey of [2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate?
The InChIKey is SAGSSDWHVXUTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-5-7-18(24)27-19-16(23-20(25)28-21(2,3)4)8-6-9-17(19)26-15-12-10-14(22)11-13-15/h6,8-13H,5,7,22H2,1-4H3,(H,23,25).
What are the key properties of [2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate?
[2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate has a molecular weight of 386.45 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate is sourced from PubChem (CID 69163314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).