tert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide

C16H32F3IN4O2 — CID 109473324

IUPACtert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CCN/C(=N/CCC(F)(F)F)NCC)C(=O)OC(C)(C)C.I
InChIInChI=1S/C16H31F3N4O2.HI/c1-6-11-23(14(24)25-15(3,4)5)12-10-22-13(20-7-2)21-9-8-16(17,18)19;/h6-12H2,1-5H3,(H2,20,21,22);1H
InChIKeyPZTWUUWNILENLQ-UHFFFAOYSA-N
MW496.36 g/mol
LogP3.76
Rot. Bonds8

About tert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide

tert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109473324) has the molecular formula C16H32F3IN4O2 and a molecular weight of 496.36 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
PubChem CID109473324
Molecular FormulaC16H32F3IN4O2
Molecular Weight496.36 g/mol
Exact Mass496.15
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CCN/C(=N/CCC(F)(F)F)NCC)C(=O)OC(C)(C)C.I
InChIInChI=1S/C16H31F3N4O2.HI/c1-6-11-23(14(24)25-15(3,4)5)12-10-22-13(20-7-2)21-9-8-16(17,18)19;/h6-12H2,1-5H3,(H2,20,21,22);1H
InChIKeyPZTWUUWNILENLQ-UHFFFAOYSA-N
XLogP3.76
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze tert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-Bis[2-(tert-butoxycarbonylamino)ethyl]-2-(trifluoroacetyl)guanidine
CID 11316642
tert-butyl 3-[[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 75432897
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-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109473324) is tert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is CCCN(CCN/C(=N/CCC(F)(F)F)NCC)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The InChIKey is PZTWUUWNILENLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4O2.HI/c1-6-11-23(14(24)25-15(3,4)5)12-10-22-13(20-7-2)21-9-8-16(17,18)19;/h6-12H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
tert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 496.36 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109473324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).