tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]-4-(4-methylphenyl)but-3-ynyl]carbamate

C20H24N6O2 — CID 10762326

IUPACtert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]-4-(4-methylphenyl)but-3-ynyl]carbamate
SMILESCc1ccc(C#CCC(NC(=O)OC(C)(C)C)c2nnnn2CCC#N)cc1
InChIInChI=1S/C20H24N6O2/c1-15-9-11-16(12-10-15)7-5-8-17(22-19(27)28-20(2,3)4)18-23-24-25-26(18)14-6-13-21/h9-12,17H,6,8,14H2,1-4H3,(H,22,27)
InChIKeyZHYWSLKHPIPWPS-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]-4-(4-methylphenyl)but-3-ynyl]carbamate

tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]-4-(4-methylphenyl)but-3-ynyl]carbamate (PubChem CID 10762326) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]-4-(4-methylphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]-4-(4-methylphenyl)but-3-ynyl]carbamate
PubChem CID10762326
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Nametert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]-4-(4-methylphenyl)but-3-ynyl]carbamate
SMILESCc1ccc(C#CCC(NC(=O)OC(C)(C)C)c2nnnn2CCC#N)cc1
InChIInChI=1S/C20H24N6O2/c1-15-9-11-16(12-10-15)7-5-8-17(22-19(27)28-20(2,3)4)18-23-24-25-26(18)14-6-13-21/h9-12,17H,6,8,14H2,1-4H3,(H,22,27)
InChIKeyZHYWSLKHPIPWPS-UHFFFAOYSA-N
XLogP2.90
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[1-(diphenoxyphosphorylmethylamino)-4-(4-methylphenyl)but-3-ynyl]tetrazol-1-yl]propanenitrile
CID 10815946
tert-butyl N-[(1S)-1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-dibenzofuran-3-ylethyl]carbamate
CID 10788857
tert-butyl N-(2-cyano-1-methylsulfanylethyl)carbamate;ethane;1,4-xylene
CID 170754495
3-[5-[1-(diphenoxyphosphorylmethylamino)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile
CID 10673321
tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate
CID 138963266
methyl 3-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-1-yl]propanoate
CID 23404388
tert-butyl N-[(1R)-2-naphthalen-2-yl-1-[1-(2-phenylethyl)tetrazol-5-yl]ethyl]carbamate
CID 54448135
2-[[1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(4-methylphenoxy)ethyl]-methylamino]-N-(4-phenoxyphenyl)acetamide
CID 146657651
tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate
CID 135255289
tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
CID 138645608
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl 2-[4-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 12973188

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]-4-(4-methylphenyl)but-3-ynyl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]-4-(4-methylphenyl)but-3-ynyl]carbamate (CID 10762326) is tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]-4-(4-methylphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]-4-(4-methylphenyl)but-3-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]-4-(4-methylphenyl)but-3-ynyl]carbamate is Cc1ccc(C#CCC(NC(=O)OC(C)(C)C)c2nnnn2CCC#N)cc1.
What is the InChIKey of tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]-4-(4-methylphenyl)but-3-ynyl]carbamate?
The InChIKey is ZHYWSLKHPIPWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-15-9-11-16(12-10-15)7-5-8-17(22-19(27)28-20(2,3)4)18-23-24-25-26(18)14-6-13-21/h9-12,17H,6,8,14H2,1-4H3,(H,22,27).
What are the key properties of tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]-4-(4-methylphenyl)but-3-ynyl]carbamate?
tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]-4-(4-methylphenyl)but-3-ynyl]carbamate has a molecular weight of 380.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]-4-(4-methylphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 10762326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).