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

C15H29F3N4O2 — CID 109474477

IUPACtert-butyl N-ethyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCC(F)(F)F)NCCN(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29F3N4O2/c1-6-19-12(20-9-8-15(16,17)18)21-10-11-22(7-2)13(23)24-14(3,4)5/h6-11H2,1-5H3,(H2,19,20,21)
InChIKeyKPDSULXXRXZRSB-UHFFFAOYSA-N
MW354.42 g/mol
LogP2.75
Rot. Bonds7

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

tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate (PubChem CID 109474477) has the molecular formula C15H29F3N4O2 and a molecular weight of 354.42 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate
PubChem CID109474477
Molecular FormulaC15H29F3N4O2
Molecular Weight354.42 g/mol
Exact Mass354.22
IUPAC Nametert-butyl N-ethyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCC(F)(F)F)NCCN(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29F3N4O2/c1-6-19-12(20-9-8-15(16,17)18)21-10-11-22(7-2)13(23)24-14(3,4)5/h6-11H2,1-5H3,(H2,19,20,21)
InChIKeyKPDSULXXRXZRSB-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 4-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperazine-1-carboxylate
CID 47847905
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-(2,2,2-trifluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate (CID 109474477) is tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate is CCN/C(=N\CCC(F)(F)F)NCCN(CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is KPDSULXXRXZRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O2/c1-6-19-12(20-9-8-15(16,17)18)21-10-11-22(7-2)13(23)24-14(3,4)5/h6-11H2,1-5H3,(H2,19,20,21).
What are the key properties of tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate 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-ethyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 109474477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).