tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate

C16H25N5O2 — CID 111023278

IUPACtert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccccn2)CC1
InChIInChI=1S/C16H25N5O2/c1-16(2,3)23-15(22)21-10-8-20(9-11-21)14(17)19-12-13-6-4-5-7-18-13/h4-7H,8-12H2,1-3H3,(H2,17,19)
InChIKeySVURLFFVPZCUTJ-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.45
Rot. Bonds2

About tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111023278) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
PubChem CID111023278
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Nametert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccccn2)CC1
InChIInChI=1S/C16H25N5O2/c1-16(2,3)23-15(22)21-10-8-20(9-11-21)14(17)19-12-13-6-4-5-7-18-13/h4-7H,8-12H2,1-3H3,(H2,17,19)
InChIKeySVURLFFVPZCUTJ-UHFFFAOYSA-N
XLogP1.45
TPSA84.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111095984
tert-butyl 4-[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 109394785
tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111050757
tert-butyl 4-[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044316
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025233
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
tert-butyl 4-[N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111817974
tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111074427
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150
tert-butyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111085186

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate (CID 111023278) is tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccccn2)CC1.
What is the InChIKey of tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is SVURLFFVPZCUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-16(2,3)23-15(22)21-10-8-20(9-11-21)14(17)19-12-13-6-4-5-7-18-13/h4-7H,8-12H2,1-3H3,(H2,17,19).
What are the key properties of tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111023278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).