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

C13H26F3IN4O2 — CID 109473532

IUPACtert-butyl N-methyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(/NCCN(C)C(=O)OC(C)(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C13H25F3N4O2.HI/c1-12(2,3)22-11(21)20(5)9-8-19-10(17-4)18-7-6-13(14,15)16;/h6-9H2,1-5H3,(H2,17,18,19);1H
InChIKeyFHGMDYADJNILDY-UHFFFAOYSA-N
MW454.28 g/mol
LogP2.59
Rot. Bonds5

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

tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 109473532) has the molecular formula C13H26F3IN4O2 and a molecular weight of 454.28 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID109473532
Molecular FormulaC13H26F3IN4O2
Molecular Weight454.28 g/mol
Exact Mass454.11
IUPAC Nametert-butyl N-methyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(/NCCN(C)C(=O)OC(C)(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C13H25F3N4O2.HI/c1-12(2,3)22-11(21)20(5)9-8-19-10(17-4)18-7-6-13(14,15)16;/h6-9H2,1-5H3,(H2,17,18,19);1H
InChIKeyFHGMDYADJNILDY-UHFFFAOYSA-N
XLogP2.59
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 52.59
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

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 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 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-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109376588

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 109473532) is tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(/NCCN(C)C(=O)OC(C)(C)C)NCCC(F)(F)F.I.
What is the InChIKey of tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is FHGMDYADJNILDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4O2.HI/c1-12(2,3)22-11(21)20(5)9-8-19-10(17-4)18-7-6-13(14,15)16;/h6-9H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 454.28 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 109473532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).