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

C15H29F3N4O2 — CID 109471603

IUPACtert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N/C)NCCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29F3N4O2/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)
InChIKeyILUYBMOSKIJONY-UHFFFAOYSA-N
MW354.42 g/mol
LogP2.75
Rot. Bonds7

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

tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate (PubChem CID 109471603) has the molecular formula C15H29F3N4O2 and a molecular weight of 354.42 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
PubChem CID109471603
Molecular FormulaC15H29F3N4O2
Molecular Weight354.42 g/mol
Exact Mass354.22
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N/C)NCCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29F3N4O2/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)
InChIKeyILUYBMOSKIJONY-UHFFFAOYSA-N
XLogP2.75
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.75
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'}

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Related Compounds

1,3-Bis[2-(tert-butoxycarbonylamino)ethyl]-2-(trifluoroacetyl)guanidine
CID 11316642
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 (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-[[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 75432897
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 N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75514079
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

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?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate (CID 109471603) is tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate is CCCN(CCN/C(=N/C)NCCC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The InChIKey is ILUYBMOSKIJONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O2/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).
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate has a molecular weight of 354.42 g/mol, XLogP of 2.75, 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 is sourced from PubChem (CID 109471603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).