tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate

C14H21N3O6 — CID 108872024

IUPACtert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN)C(=O)Nc1cc(O)c(O)c(O)c1
InChIInChI=1S/C14H21N3O6/c1-14(2,3)23-13(22)17(5-4-15)12(21)16-8-6-9(18)11(20)10(19)7-8/h6-7,18-20H,4-5,15H2,1-3H3,(H,16,21)
InChIKeyDVZOYEYNFFICKV-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.53
Rot. Bonds3

About tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate

tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate (PubChem CID 108872024) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate
PubChem CID108872024
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Nametert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN)C(=O)Nc1cc(O)c(O)c(O)c1
InChIInChI=1S/C14H21N3O6/c1-14(2,3)23-13(22)17(5-4-15)12(21)16-8-6-9(18)11(20)10(19)7-8/h6-7,18-20H,4-5,15H2,1-3H3,(H,16,21)
InChIKeyDVZOYEYNFFICKV-UHFFFAOYSA-N
XLogP1.53
TPSA145.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trimethoxyphenyl)carbamoyl]carbamate
CID 108866806
tert-butyl N-(2-aminoethyl)-N-[(3-methylphenyl)carbamoyl]carbamate
CID 108888023
tert-butyl N-(2-aminoethyl)-N-[(2-methylphenyl)carbamoyl]carbamate
CID 108894237
tert-butyl N-(2-aminoethyl)-N-(thiophen-2-ylcarbamoyl)carbamate
CID 108889283
N-(2-aminoethyl)-N-[(3,5-dihydroxyphenyl)carbamoyl]acetamide
CID 108895560
tert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate
CID 108896714
tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]carbamate
CID 108864621
tert-butyl N-(2-aminoethyl)-N-(benzylcarbamoyl)carbamate
CID 108871353
tert-butyl N-(2-aminoethyl)-N-[[(E)-3,3-dimethylbut-1-enyl]carbamoyl]carbamate
CID 108911610
tert-butyl N-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methylcarbamoyl]carbamate
CID 108879327
tert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate
CID 108885424
ethyl N-(2-aminoethyl)-N-[(2-hydroxyphenyl)carbamoyl]carbamate
CID 108871651

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate?
The IUPAC name of tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate (CID 108872024) is tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate?
The canonical SMILES for tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate is CC(C)(C)OC(=O)N(CCN)C(=O)Nc1cc(O)c(O)c(O)c1.
What is the InChIKey of tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate?
The InChIKey is DVZOYEYNFFICKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6/c1-14(2,3)23-13(22)17(5-4-15)12(21)16-8-6-9(18)11(20)10(19)7-8/h6-7,18-20H,4-5,15H2,1-3H3,(H,16,21).
What are the key properties of tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate?
tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate has a molecular weight of 327.34 g/mol, XLogP of 1.53, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate is sourced from PubChem (CID 108872024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).