tert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate

C22H28FN5O3 — CID 111051370

IUPACtert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccc(Oc3ccc(F)cc3)nc2)CC1
InChIInChI=1S/C22H28FN5O3/c1-22(2,3)31-21(29)28-12-10-27(11-13-28)20(24)26-15-16-4-9-19(25-14-16)30-18-7-5-17(23)6-8-18/h4-9,14H,10-13,15H2,1-3H3,(H2,24,26)
InChIKeyOYLMKVZNTVGVIX-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.38
Rot. Bonds4

About tert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111051370) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is tert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111051370
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Nametert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccc(Oc3ccc(F)cc3)nc2)CC1
InChIInChI=1S/C22H28FN5O3/c1-22(2,3)31-21(29)28-12-10-27(11-13-28)20(24)26-15-16-4-9-19(25-14-16)30-18-7-5-17(23)6-8-18/h4-9,14H,10-13,15H2,1-3H3,(H2,24,26)
InChIKeyOYLMKVZNTVGVIX-UHFFFAOYSA-N
XLogP3.38
TPSA93.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.38
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'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110004933
tert-butyl 4-[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111086455
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111038776
tert-butyl 4-[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111038542
tert-butyl 4-[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111053255
tert-butyl 4-[N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111045093
tert-butyl 4-[N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111064866
tert-butyl 4-[N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111049327
ethyl 4-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328953
tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111064115

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111051370) is tert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccc(Oc3ccc(F)cc3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is OYLMKVZNTVGVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-22(2,3)31-21(29)28-12-10-27(11-13-28)20(24)26-15-16-4-9-19(25-14-16)30-18-7-5-17(23)6-8-18/h4-9,14H,10-13,15H2,1-3H3,(H2,24,26).
What are the key properties of tert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111051370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).