tert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate

C16H26N6O2 — CID 142156540

IUPACtert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2/C(N)=N/NN)CC1
InChIInChI=1S/C16H26N6O2/c1-16(2,3)24-15(23)22-10-8-21(9-11-22)13-7-5-4-6-12(13)14(17)19-20-18/h4-7,20H,8-11,18H2,1-3H3,(H2,17,19)
InChIKeyAICFIIBMLKBWAS-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.83
Rot. Bonds3

About tert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate (PubChem CID 142156540) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate
PubChem CID142156540
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Nametert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2/C(N)=N/NN)CC1
InChIInChI=1S/C16H26N6O2/c1-16(2,3)24-15(23)22-10-8-21(9-11-22)13-7-5-4-6-12(13)14(17)19-20-18/h4-7,20H,8-11,18H2,1-3H3,(H2,17,19)
InChIKeyAICFIIBMLKBWAS-UHFFFAOYSA-N
XLogP0.83
TPSA109.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
CID 67625337
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CID 66765352
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 170883717
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
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tert-butyl 4-[6-(N'-hydroxycarbamimidoyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 175623819
tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate
CID 69410613
tert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine
CID 174799520
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
methyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate
CID 167501085
tert-butyl 4-[2-[2-(methanesulfonamido)-2-methylpropoxy]phenyl]piperazine-1-carboxylate
CID 18436785
tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate (CID 142156540) is tert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccccc2/C(N)=N/NN)CC1.
What is the InChIKey of tert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate?
The InChIKey is AICFIIBMLKBWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-16(2,3)24-15(23)22-10-8-21(9-11-22)13-7-5-4-6-12(13)14(17)19-20-18/h4-7,20H,8-11,18H2,1-3H3,(H2,17,19).
What are the key properties of tert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 142156540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).