[2-cyano-3-(piperazine-1-carbonyloxy)phenyl]-[(2-methylpropan-2-yl)oxy]-oxoazanium

C16H21N4O4+ — CID 91128955

IUPAC[2-cyano-3-(piperazine-1-carbonyloxy)phenyl]-[(2-methylpropan-2-yl)oxy]-oxoazanium
SMILESCC(C)(C)O[N+](=O)c1cccc(OC(=O)N2CCNCC2)c1C#N
InChIInChI=1S/C16H21N4O4/c1-16(2,3)24-20(22)13-5-4-6-14(12(13)11-17)23-15(21)19-9-7-18-8-10-19/h4-6,18H,7-10H2,1-3H3/q+1
InChIKeyHEOPYWGNNIUUMD-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.10
Rot. Bonds3

About [2-cyano-3-(piperazine-1-carbonyloxy)phenyl]-[(2-methylpropan-2-yl)oxy]-oxoazanium

[2-cyano-3-(piperazine-1-carbonyloxy)phenyl]-[(2-methylpropan-2-yl)oxy]-oxoazanium (PubChem CID 91128955) has the molecular formula C16H21N4O4+ and a molecular weight of 333.37 g/mol. Its IUPAC name is [2-cyano-3-(piperazine-1-carbonyloxy)phenyl]-[(2-methylpropan-2-yl)oxy]-oxoazanium.

Molecular Properties

Compound Name[2-cyano-3-(piperazine-1-carbonyloxy)phenyl]-[(2-methylpropan-2-yl)oxy]-oxoazanium
PubChem CID91128955
Molecular FormulaC16H21N4O4+
Molecular Weight333.37 g/mol
Exact Mass333.16
IUPAC Name[2-cyano-3-(piperazine-1-carbonyloxy)phenyl]-[(2-methylpropan-2-yl)oxy]-oxoazanium
SMILESCC(C)(C)O[N+](=O)c1cccc(OC(=O)N2CCNCC2)c1C#N
InChIInChI=1S/C16H21N4O4/c1-16(2,3)24-20(22)13-5-4-6-14(12(13)11-17)23-15(21)19-9-7-18-8-10-19/h4-6,18H,7-10H2,1-3H3/q+1
InChIKeyHEOPYWGNNIUUMD-UHFFFAOYSA-N
XLogP2.10
TPSA94.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate
CID 90865323
(2-methylpropan-2-yl)oxy-oxo-[4-[2-(piperazine-1-carbonyloxy)ethyl]phenyl]azanium
CID 91520284
(2-ethoxyphenyl) 1,4-diazepane-1-carboxylate
CID 82303733
1H-indol-4-yl piperazine-1-carboxylate
CID 152749012
tert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile
CID 160863838
tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 86714300
(4-chloro-2-methylphenyl) piperazine-1-carboxylate
CID 82298956
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile
CID 174965302
tert-butyl piperazine-1-carboxylate;3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile;2,3,6-trifluorobenzonitrile
CID 159713722
[2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate
CID 78090274

Frequently Asked Questions

What is the IUPAC name of [2-cyano-3-(piperazine-1-carbonyloxy)phenyl]-[(2-methylpropan-2-yl)oxy]-oxoazanium?
The IUPAC name of [2-cyano-3-(piperazine-1-carbonyloxy)phenyl]-[(2-methylpropan-2-yl)oxy]-oxoazanium (CID 91128955) is [2-cyano-3-(piperazine-1-carbonyloxy)phenyl]-[(2-methylpropan-2-yl)oxy]-oxoazanium.
What is the SMILES notation for [2-cyano-3-(piperazine-1-carbonyloxy)phenyl]-[(2-methylpropan-2-yl)oxy]-oxoazanium?
The canonical SMILES for [2-cyano-3-(piperazine-1-carbonyloxy)phenyl]-[(2-methylpropan-2-yl)oxy]-oxoazanium is CC(C)(C)O[N+](=O)c1cccc(OC(=O)N2CCNCC2)c1C#N.
What is the InChIKey of [2-cyano-3-(piperazine-1-carbonyloxy)phenyl]-[(2-methylpropan-2-yl)oxy]-oxoazanium?
The InChIKey is HEOPYWGNNIUUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N4O4/c1-16(2,3)24-20(22)13-5-4-6-14(12(13)11-17)23-15(21)19-9-7-18-8-10-19/h4-6,18H,7-10H2,1-3H3/q+1.
What are the key properties of [2-cyano-3-(piperazine-1-carbonyloxy)phenyl]-[(2-methylpropan-2-yl)oxy]-oxoazanium?
[2-cyano-3-(piperazine-1-carbonyloxy)phenyl]-[(2-methylpropan-2-yl)oxy]-oxoazanium has a molecular weight of 333.37 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-3-(piperazine-1-carbonyloxy)phenyl]-[(2-methylpropan-2-yl)oxy]-oxoazanium is sourced from PubChem (CID 91128955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).