tert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate

C19H28F2N4O2 — CID 111807496

IUPACtert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(F)cc1F
InChIInChI=1S/C19H28F2N4O2/c1-13(15-6-5-14(20)11-16(15)21)12-23-17(22)24-7-9-25(10-8-24)18(26)27-19(2,3)4/h5-6,11,13H,7-10,12H2,1-4H3,(H2,22,23)
InChIKeySVOUOVSFPJCQRK-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111807496) has the molecular formula C19H28F2N4O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111807496
Molecular FormulaC19H28F2N4O2
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Nametert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(F)cc1F
InChIInChI=1S/C19H28F2N4O2/c1-13(15-6-5-14(20)11-16(15)21)12-23-17(22)24-7-9-25(10-8-24)18(26)27-19(2,3)4/h5-6,11,13H,7-10,12H2,1-4H3,(H2,22,23)
InChIKeySVOUOVSFPJCQRK-UHFFFAOYSA-N
XLogP2.94
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.94
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'}

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Related Compounds

tert-butyl 4-[N'-[2-(2,4-difluorophenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111801615
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150
tert-butyl 4-[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111038542
tert-butyl 4-[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111801073
tert-butyl 4-[N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111089332
tert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111089435
tert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111820088
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
1-O-tert-butyl 4-O-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924883
tert-butyl 4-[N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111802115
tert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111058415

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate (CID 111807496) is tert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate is CC(C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(F)cc1F.
What is the InChIKey of tert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is SVOUOVSFPJCQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N4O2/c1-13(15-6-5-14(20)11-16(15)21)12-23-17(22)24-7-9-25(10-8-24)18(26)27-19(2,3)4/h5-6,11,13H,7-10,12H2,1-4H3,(H2,22,23).
What are the key properties of tert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.94, 3 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-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111807496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).