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

C17H33F3IN5O2 — CID 109472528

IUPACtert-butyl 4-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCN1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C17H32F3N5O2.HI/c1-5-21-14(22-7-6-17(18,19)20)23-8-9-24-10-12-25(13-11-24)15(26)27-16(2,3)4;/h5-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyYJBCYYQLGSMJHD-UHFFFAOYSA-N
MW523.38 g/mol
LogP2.66
Rot. Bonds6

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

tert-butyl 4-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 109472528) has the molecular formula C17H33F3IN5O2 and a molecular weight of 523.38 g/mol. Its IUPAC name is tert-butyl 4-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
PubChem CID109472528
Molecular FormulaC17H33F3IN5O2
Molecular Weight523.38 g/mol
Exact Mass523.16
IUPAC Nametert-butyl 4-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCN1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C17H32F3N5O2.HI/c1-5-21-14(22-7-6-17(18,19)20)23-8-9-24-10-12-25(13-11-24)15(26)27-16(2,3)4;/h5-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyYJBCYYQLGSMJHD-UHFFFAOYSA-N
XLogP2.66
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.38
LogP ≤ 52.66
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperazine-1-carboxylate
CID 47847905
tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 75495058
tert-butyl (8aR)-3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97787869
tert-butyl (8aS)-3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97787870
tert-butyl N-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109376192
tert-butyl N-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate
CID 109376193
tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide
CID 109376312
tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate
CID 109376313
tert-butyl N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109376588
tert-butyl N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate
CID 109376589
tert-butyl N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
CID 109378749
tert-butyl N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate
CID 109378750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide (CID 109472528) is tert-butyl 4-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCN1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is YJBCYYQLGSMJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O2.HI/c1-5-21-14(22-7-6-17(18,19)20)23-8-9-24-10-12-25(13-11-24)15(26)27-16(2,3)4;/h5-13H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of tert-butyl 4-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 523.38 g/mol, XLogP of 2.66, 6 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-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109472528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).