tert-butyl 4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate

C16H30F3N5O2 — CID 109474543

IUPACtert-butyl 4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
SMILESC/N=C(/NCCN1CCN(C(=O)OC(C)(C)C)CC1)NCCC(F)(F)F
InChIInChI=1S/C16H30F3N5O2/c1-15(2,3)26-14(25)24-11-9-23(10-12-24)8-7-22-13(20-4)21-6-5-16(17,18)19/h5-12H2,1-4H3,(H2,20,21,22)
InChIKeyFUZBQVDGLSDWJH-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.66
Rot. Bonds5

About tert-butyl 4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 109474543) has the molecular formula C16H30F3N5O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is tert-butyl 4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID109474543
Molecular FormulaC16H30F3N5O2
Molecular Weight381.44 g/mol
Exact Mass381.24
IUPAC Nametert-butyl 4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
SMILESC/N=C(/NCCN1CCN(C(=O)OC(C)(C)C)CC1)NCCC(F)(F)F
InChIInChI=1S/C16H30F3N5O2/c1-15(2,3)26-14(25)24-11-9-23(10-12-24)8-7-22-13(20-4)21-6-5-16(17,18)19/h5-12H2,1-4H3,(H2,20,21,22)
InChIKeyFUZBQVDGLSDWJH-UHFFFAOYSA-N
XLogP1.66
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.66
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate (CID 109474543) is tert-butyl 4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate is C/N=C(/NCCN1CCN(C(=O)OC(C)(C)C)CC1)NCCC(F)(F)F.
What is the InChIKey of tert-butyl 4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is FUZBQVDGLSDWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O2/c1-15(2,3)26-14(25)24-11-9-23(10-12-24)8-7-22-13(20-4)21-6-5-16(17,18)19/h5-12H2,1-4H3,(H2,20,21,22).
What are the key properties of tert-butyl 4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 381.44 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 109474543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).