[1,3-diazido-2-(azidomethyl)propan-2-yl] 4-propylpiperazine-1-carboxylate

C12H21N11O2 — CID 90247585

IUPAC[1,3-diazido-2-(azidomethyl)propan-2-yl] 4-propylpiperazine-1-carboxylate
SMILESCCCN1CCN(C(=O)OC(CN=[N+]=[N-])(CN=[N+]=[N-])CN=[N+]=[N-])CC1
InChIInChI=1S/C12H21N11O2/c1-2-3-22-4-6-23(7-5-22)11(24)25-12(8-16-19-13,9-17-20-14)10-18-21-15/h2-10H2,1H3
InChIKeyXHZZJSLUKBZVSZ-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.82
Rot. Bonds9

About [1,3-diazido-2-(azidomethyl)propan-2-yl] 4-propylpiperazine-1-carboxylate

[1,3-diazido-2-(azidomethyl)propan-2-yl] 4-propylpiperazine-1-carboxylate (PubChem CID 90247585) has the molecular formula C12H21N11O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is [1,3-diazido-2-(azidomethyl)propan-2-yl] 4-propylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1,3-diazido-2-(azidomethyl)propan-2-yl] 4-propylpiperazine-1-carboxylate
PubChem CID90247585
Molecular FormulaC12H21N11O2
Molecular Weight351.38 g/mol
Exact Mass351.19
IUPAC Name[1,3-diazido-2-(azidomethyl)propan-2-yl] 4-propylpiperazine-1-carboxylate
SMILESCCCN1CCN(C(=O)OC(CN=[N+]=[N-])(CN=[N+]=[N-])CN=[N+]=[N-])CC1
InChIInChI=1S/C12H21N11O2/c1-2-3-22-4-6-23(7-5-22)11(24)25-12(8-16-19-13,9-17-20-14)10-18-21-15/h2-10H2,1H3
InChIKeyXHZZJSLUKBZVSZ-UHFFFAOYSA-N
XLogP2.82
TPSA179.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

ethyl 4-(2-azidoethyl)piperazine-1-carboxylate
CID 107877648
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
4-propylpiperazine-1-carboxamide
CID 16792615
1-(4-propylpiperazin-1-yl)ethanone;tungsten
CID 59834183
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
2-methylbutan-2-yl 4-(2-aminoethyl)piperazine-1-carboxylate
CID 129103300
ethane;1-(4-propylpiperazin-1-yl)propan-1-one
CID 171788369
1-(aziridin-1-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 89072510
tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate
CID 107243538
tert-butyl 4-[2-(ethylamino)ethyl]piperazine-1-carboxylate
CID 107243537
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111

Frequently Asked Questions

What is the IUPAC name of [1,3-diazido-2-(azidomethyl)propan-2-yl] 4-propylpiperazine-1-carboxylate?
The IUPAC name of [1,3-diazido-2-(azidomethyl)propan-2-yl] 4-propylpiperazine-1-carboxylate (CID 90247585) is [1,3-diazido-2-(azidomethyl)propan-2-yl] 4-propylpiperazine-1-carboxylate.
What is the SMILES notation for [1,3-diazido-2-(azidomethyl)propan-2-yl] 4-propylpiperazine-1-carboxylate?
The canonical SMILES for [1,3-diazido-2-(azidomethyl)propan-2-yl] 4-propylpiperazine-1-carboxylate is CCCN1CCN(C(=O)OC(CN=[N+]=[N-])(CN=[N+]=[N-])CN=[N+]=[N-])CC1.
What is the InChIKey of [1,3-diazido-2-(azidomethyl)propan-2-yl] 4-propylpiperazine-1-carboxylate?
The InChIKey is XHZZJSLUKBZVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N11O2/c1-2-3-22-4-6-23(7-5-22)11(24)25-12(8-16-19-13,9-17-20-14)10-18-21-15/h2-10H2,1H3.
What are the key properties of [1,3-diazido-2-(azidomethyl)propan-2-yl] 4-propylpiperazine-1-carboxylate?
[1,3-diazido-2-(azidomethyl)propan-2-yl] 4-propylpiperazine-1-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-diazido-2-(azidomethyl)propan-2-yl] 4-propylpiperazine-1-carboxylate is sourced from PubChem (CID 90247585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).