tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]carbamate

C20H26N6O3 — CID 70249269

IUPACtert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(N)cc1)CC(O)c1ccc2nnnn2c1
InChIInChI=1S/C20H26N6O3/c1-20(2,3)29-19(28)25(11-10-14-4-7-16(21)8-5-14)13-17(27)15-6-9-18-22-23-24-26(18)12-15/h4-9,12,17,27H,10-11,13,21H2,1-3H3
InChIKeyJVXPGUGVBFQLJE-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.22
Rot. Bonds6

About tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]carbamate

tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]carbamate (PubChem CID 70249269) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]carbamate
PubChem CID70249269
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Nametert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(N)cc1)CC(O)c1ccc2nnnn2c1
InChIInChI=1S/C20H26N6O3/c1-20(2,3)29-19(28)25(11-10-14-4-7-16(21)8-5-14)13-17(27)15-6-9-18-22-23-24-26(18)12-15/h4-9,12,17,27H,10-11,13,21H2,1-3H3
InChIKeyJVXPGUGVBFQLJE-UHFFFAOYSA-N
XLogP2.22
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]carbamate (CID 70249269) is tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1ccc(N)cc1)CC(O)c1ccc2nnnn2c1.
What is the InChIKey of tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]carbamate?
The InChIKey is JVXPGUGVBFQLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-20(2,3)29-19(28)25(11-10-14-4-7-16(21)8-5-14)13-17(27)15-6-9-18-22-23-24-26(18)12-15/h4-9,12,17,27H,10-11,13,21H2,1-3H3.
What are the key properties of tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]carbamate?
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]carbamate has a molecular weight of 398.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]carbamate is sourced from PubChem (CID 70249269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).