tert-butyl N-[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamate

C21H24N4O2Se — CID 156672957

IUPACtert-butyl N-[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)c1nnc(Nc2ccccc2)[se]1
InChIInChI=1S/C21H24N4O2Se/c1-21(2,3)27-20(26)23-17(14-15-10-6-4-7-11-15)18-24-25-19(28-18)22-16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyIRRFWULQMYDMQN-UHFFFAOYSA-N
MW443.41 g/mol
LogP4.09
Rot. Bonds6

About tert-butyl N-[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamate

tert-butyl N-[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamate (PubChem CID 156672957) has the molecular formula C21H24N4O2Se and a molecular weight of 443.41 g/mol. Its IUPAC name is tert-butyl N-[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamate
PubChem CID156672957
Molecular FormulaC21H24N4O2Se
Molecular Weight443.41 g/mol
Exact Mass444.11
IUPAC Nametert-butyl N-[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)c1nnc(Nc2ccccc2)[se]1
InChIInChI=1S/C21H24N4O2Se/c1-21(2,3)27-20(26)23-17(14-15-10-6-4-7-11-15)18-24-25-19(28-18)22-16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyIRRFWULQMYDMQN-UHFFFAOYSA-N
XLogP4.09
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamic acid
CID 154034077
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
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tert-butyl N-[1-(1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
CID 122163510
tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate
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tert-butyl N-(2-phenyl-1-trimethylsilylethyl)carbamate
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tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816
tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamate
CID 123235761
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid
CID 91758148

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamate (CID 156672957) is tert-butyl N-[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)c1nnc(Nc2ccccc2)[se]1.
What is the InChIKey of tert-butyl N-[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamate?
The InChIKey is IRRFWULQMYDMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2Se/c1-21(2,3)27-20(26)23-17(14-15-10-6-4-7-11-15)18-24-25-19(28-18)22-16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl N-[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamate?
tert-butyl N-[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamate has a molecular weight of 443.41 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamate is sourced from PubChem (CID 156672957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).