tert-butyl N-[2-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C17H33F3IN5O2 — CID 111885120

IUPACtert-butyl N-[2-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C17H32F3N5O2.HI/c1-5-21-14(22-7-8-23-15(26)27-16(2,3)4)24-10-13-6-9-25(11-13)12-17(18,19)20;/h13H,5-12H2,1-4H3,(H,23,26)(H2,21,22,24);1H
InChIKeyCKXHEPNDERYQFS-UHFFFAOYSA-N
MW523.38 g/mol
LogP2.57
Rot. Bonds7

About tert-butyl N-[2-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111885120) has the molecular formula C17H33F3IN5O2 and a molecular weight of 523.38 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111885120
Molecular FormulaC17H33F3IN5O2
Molecular Weight523.38 g/mol
Exact Mass523.16
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C17H32F3N5O2.HI/c1-5-21-14(22-7-8-23-15(26)27-16(2,3)4)24-10-13-6-9-25(11-13)12-17(18,19)20;/h13H,5-12H2,1-4H3,(H,23,26)(H2,21,22,24);1H
InChIKeyCKXHEPNDERYQFS-UHFFFAOYSA-N
XLogP2.57
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.38
LogP ≤ 52.57
H-Bond Donors ≤ 53
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 N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75514079
tert-butyl N-[(3R)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 97790616
tert-butyl N-[(3S)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 97790617
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-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 109379261
tert-butyl N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109394947
tert-butyl N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109394948
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412372
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412902
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412978
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109412979
tert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465399

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111885120) is tert-butyl N-[2-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is CKXHEPNDERYQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O2.HI/c1-5-21-14(22-7-8-23-15(26)27-16(2,3)4)24-10-13-6-9-25(11-13)12-17(18,19)20;/h13H,5-12H2,1-4H3,(H,23,26)(H2,21,22,24);1H.
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 523.38 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111885120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).