tert-butyl 4-[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C19H27F2IN4O2 — CID 111815337

IUPACtert-butyl 4-[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/C2CC2c2c(F)cccc2F)CC1.I
InChIInChI=1S/C19H26F2N4O2.HI/c1-19(2,3)27-18(26)25-9-7-24(8-10-25)17(22)23-15-11-12(15)16-13(20)5-4-6-14(16)21;/h4-6,12,15H,7-11H2,1-3H3,(H2,22,23);1H
InChIKeyVJTIDLWMKGZHII-UHFFFAOYSA-N
MW508.35 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl 4-[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111815337) has the molecular formula C19H27F2IN4O2 and a molecular weight of 508.35 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111815337
Molecular FormulaC19H27F2IN4O2
Molecular Weight508.35 g/mol
Exact Mass508.11
IUPAC Nametert-butyl 4-[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/C2CC2c2c(F)cccc2F)CC1.I
InChIInChI=1S/C19H26F2N4O2.HI/c1-19(2,3)27-18(26)25-9-7-24(8-10-25)17(22)23-15-11-12(15)16-13(20)5-4-6-14(16)21;/h4-6,12,15H,7-11H2,1-3H3,(H2,22,23);1H
InChIKeyVJTIDLWMKGZHII-UHFFFAOYSA-N
XLogP3.31
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111815337) is tert-butyl 4-[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCN(/C(N)=N/C2CC2c2c(F)cccc2F)CC1.I.
What is the InChIKey of tert-butyl 4-[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is VJTIDLWMKGZHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N4O2.HI/c1-19(2,3)27-18(26)25-9-7-24(8-10-25)17(22)23-15-11-12(15)16-13(20)5-4-6-14(16)21;/h4-6,12,15H,7-11H2,1-3H3,(H2,22,23);1H.
What are the key properties of tert-butyl 4-[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 508.35 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111815337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).