tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide

C17H33F3IN5O2 — CID 109379261

IUPACtert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H32F3N5O2.HI/c1-13(17(18,19)20)24-9-11-25(12-10-24)14(21-5)22-7-6-8-23-15(26)27-16(2,3)4;/h13H,6-12H2,1-5H3,(H,21,22)(H,23,26);1H
InChIKeyLOLZVTHVLHYADT-UHFFFAOYSA-N
MW523.38 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 109379261) has the molecular formula C17H33F3IN5O2 and a molecular weight of 523.38 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID109379261
Molecular FormulaC17H33F3IN5O2
Molecular Weight523.38 g/mol
Exact Mass523.16
IUPAC Nametert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H32F3N5O2.HI/c1-13(17(18,19)20)24-9-11-25(12-10-24)14(21-5)22-7-6-8-23-15(26)27-16(2,3)4;/h13H,6-12H2,1-5H3,(H,21,22)(H,23,26);1H
InChIKeyLOLZVTHVLHYADT-UHFFFAOYSA-N
XLogP2.66
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069667
tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069688
tert-butyl (3S)-3-[[N-(1-fluoroethyl)-N,N'-dimethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 169877148
tert-butyl 3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 75469216
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-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97324733
tert-butyl (8aS)-3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97324734
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 3-(aminomethyl)-4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 104858912
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide (CID 109379261) is tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is LOLZVTHVLHYADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O2.HI/c1-13(17(18,19)20)24-9-11-25(12-10-24)14(21-5)22-7-6-8-23-15(26)27-16(2,3)4;/h13H,6-12H2,1-5H3,(H,21,22)(H,23,26);1H.
What are the key properties of tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 523.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 109379261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).