tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate

C20H28N6O2 — CID 111074427

IUPACtert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccccc2-n2ccnc2)CC1
InChIInChI=1S/C20H28N6O2/c1-20(2,3)28-19(27)25-12-10-24(11-13-25)18(21)23-14-16-6-4-5-7-17(16)26-9-8-22-15-26/h4-9,15H,10-14H2,1-3H3,(H2,21,23)
InChIKeyWMUGHDVYHHGDNT-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.24
Rot. Bonds3

About tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111074427) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111074427
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Nametert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccccc2-n2ccnc2)CC1
InChIInChI=1S/C20H28N6O2/c1-20(2,3)28-19(27)25-12-10-24(11-13-25)18(21)23-14-16-6-4-5-7-17(16)26-9-8-22-15-26/h4-9,15H,10-14H2,1-3H3,(H2,21,23)
InChIKeyWMUGHDVYHHGDNT-UHFFFAOYSA-N
XLogP2.24
TPSA88.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025233
tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111064115
tert-butyl 4-[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044316
tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111023278
tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111050757
tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111099980
tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111099979
tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111066049
tert-butyl 4-[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111822347
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
tert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111040483
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111074427) is tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccccc2-n2ccnc2)CC1.
What is the InChIKey of tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is WMUGHDVYHHGDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-20(2,3)28-19(27)25-12-10-24(11-13-25)18(21)23-14-16-6-4-5-7-17(16)26-9-8-22-15-26/h4-9,15H,10-14H2,1-3H3,(H2,21,23).
What are the key properties of tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111074427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).