tert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine

C27H32N12O2 — CID 159627953

IUPACtert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine
SMILES[C-]#[N+]Cn1nnc(-c2ccc(CCN)cc2)n1.[C-]#[N+]Cn1nnc(-c2ccc(CCNC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C16H20N6O2.C11H12N6/c1-16(2,3)24-15(23)18-10-9-12-5-7-13(8-6-12)14-19-21-22(20-14)11-17-4;1-13-8-17-15-11(14-16-17)10-4-2-9(3-5-10)6-7-12/h5-8H,9-11H2,1-3H3,(H,18,23);2-5H,6-8,12H2
InChIKeyMOSZPUACJFCNFT-UHFFFAOYSA-N
MW556.64 g/mol
LogP3.00
Rot. Bonds9

About tert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine

tert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine (PubChem CID 159627953) has the molecular formula C27H32N12O2 and a molecular weight of 556.64 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine
PubChem CID159627953
Molecular FormulaC27H32N12O2
Molecular Weight556.64 g/mol
Exact Mass556.28
IUPAC Nametert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine
SMILES[C-]#[N+]Cn1nnc(-c2ccc(CCN)cc2)n1.[C-]#[N+]Cn1nnc(-c2ccc(CCNC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C16H20N6O2.C11H12N6/c1-16(2,3)24-15(23)18-10-9-12-5-7-13(8-6-12)14-19-21-22(20-14)11-17-4;1-13-8-17-15-11(14-16-17)10-4-2-9(3-5-10)6-7-12/h5-8H,9-11H2,1-3H3,(H,18,23);2-5H,6-8,12H2
InChIKeyMOSZPUACJFCNFT-UHFFFAOYSA-N
XLogP3.00
TPSA160.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine
CID 161470300
4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]pyridine;tert-butyl N-[2-[4-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide
CID 161085103
tert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate
CID 90439638
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
N-[2-(4-chlorophenyl)ethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 2529123
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
tert-butyl N-[2-(4-pyridin-2-ylphenyl)ethyl]carbamate
CID 21027861
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine?
The IUPAC name of tert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine (CID 159627953) is tert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine.
What is the SMILES notation for tert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine?
The canonical SMILES for tert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine is [C-]#[N+]Cn1nnc(-c2ccc(CCN)cc2)n1.[C-]#[N+]Cn1nnc(-c2ccc(CCNC(=O)OC(C)(C)C)cc2)n1.
What is the InChIKey of tert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine?
The InChIKey is MOSZPUACJFCNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2.C11H12N6/c1-16(2,3)24-15(23)18-10-9-12-5-7-13(8-6-12)14-19-21-22(20-14)11-17-4;1-13-8-17-15-11(14-16-17)10-4-2-9(3-5-10)6-7-12/h5-8H,9-11H2,1-3H3,(H,18,23);2-5H,6-8,12H2.
What are the key properties of tert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine?
tert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine has a molecular weight of 556.64 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine is sourced from PubChem (CID 159627953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).