tert-butyl 4-[5-(4-azidobutyl)-2-pyridinyl]piperazine-1-carboxylate

C18H28N6O2 — CID 167439824

IUPACtert-butyl 4-[5-(4-azidobutyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CCCCN=[N+]=[N-])cn2)CC1
InChIInChI=1S/C18H28N6O2/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-8-7-15(14-20-16)6-4-5-9-21-22-19/h7-8,14H,4-6,9-13H2,1-3H3
InChIKeyCJICYXQVSYIYMG-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.77
Rot. Bonds6

About tert-butyl 4-[5-(4-azidobutyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-(4-azidobutyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 167439824) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-azidobutyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-azidobutyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID167439824
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Nametert-butyl 4-[5-(4-azidobutyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CCCCN=[N+]=[N-])cn2)CC1
InChIInChI=1S/C18H28N6O2/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-8-7-15(14-20-16)6-4-5-9-21-22-19/h7-8,14H,4-6,9-13H2,1-3H3
InChIKeyCJICYXQVSYIYMG-UHFFFAOYSA-N
XLogP3.77
TPSA94.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102546803
tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate
CID 124502961
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
2-[4-[2-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]ethyl]phenyl]acetohydrazide;trihydrochloride
CID 67030184
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate
CID 47040321
tert-butyl 4-[5-(1-propylpyrrolidin-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 102541695

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-azidobutyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-azidobutyl)-2-pyridinyl]piperazine-1-carboxylate (CID 167439824) is tert-butyl 4-[5-(4-azidobutyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-azidobutyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-azidobutyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(CCCCN=[N+]=[N-])cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-(4-azidobutyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is CJICYXQVSYIYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-8-7-15(14-20-16)6-4-5-9-21-22-19/h7-8,14H,4-6,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(4-azidobutyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-(4-azidobutyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-azidobutyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 167439824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).