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

C15H30F3IN4O2 — CID 109471602

IUPACtert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CCN/C(=N/C)NCCC(F)(F)F)C(=O)OC(C)(C)C.I
InChIInChI=1S/C15H29F3N4O2.HI/c1-6-10-22(13(23)24-14(2,3)4)11-9-21-12(19-5)20-8-7-15(16,17)18;/h6-11H2,1-5H3,(H2,19,20,21);1H
InChIKeyPFDFAJFEHHNDID-UHFFFAOYSA-N
MW482.33 g/mol
LogP3.37
Rot. Bonds7

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

tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109471602) has the molecular formula C15H30F3IN4O2 and a molecular weight of 482.33 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
PubChem CID109471602
Molecular FormulaC15H30F3IN4O2
Molecular Weight482.33 g/mol
Exact Mass482.14
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CCN/C(=N/C)NCCC(F)(F)F)C(=O)OC(C)(C)C.I
InChIInChI=1S/C15H29F3N4O2.HI/c1-6-10-22(13(23)24-14(2,3)4)11-9-21-12(19-5)20-8-7-15(16,17)18;/h6-11H2,1-5H3,(H2,19,20,21);1H
InChIKeyPFDFAJFEHHNDID-UHFFFAOYSA-N
XLogP3.37
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 53.37
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'}

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Related Compounds

tert-butyl N-[2-[[(methylideneamino)-(2,2,2-trifluoroethoxy)methylidene]amino]-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate
CID 134191816
tert-butyl N-[1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate
CID 134192004
tert-butyl 3-[[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 75432897
tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 75495058
tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75514079
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-[(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 6-(3,3,3-trifluoropropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398141
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-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109471602) is tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is CCCN(CCN/C(=N/C)NCCC(F)(F)F)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The InChIKey is PFDFAJFEHHNDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O2.HI/c1-6-10-22(13(23)24-14(2,3)4)11-9-21-12(19-5)20-8-7-15(16,17)18;/h6-11H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 482.33 g/mol, XLogP of 3.37, 7 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'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109471602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).