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

C14H27F3N4O2 — CID 109473991

IUPACtert-butyl N-ethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate
SMILESCCN(CCN/C(=N/C)NCCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27F3N4O2/c1-6-21(12(22)23-13(2,3)4)10-9-20-11(18-5)19-8-7-14(15,16)17/h6-10H2,1-5H3,(H2,18,19,20)
InChIKeySPQDKUNRRVRICG-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.36
Rot. Bonds6

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

tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate (PubChem CID 109473991) has the molecular formula C14H27F3N4O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate
PubChem CID109473991
Molecular FormulaC14H27F3N4O2
Molecular Weight340.39 g/mol
Exact Mass340.21
IUPAC Nametert-butyl N-ethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate
SMILESCCN(CCN/C(=N/C)NCCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27F3N4O2/c1-6-21(12(22)23-13(2,3)4)10-9-20-11(18-5)19-8-7-14(15,16)17/h6-10H2,1-5H3,(H2,18,19,20)
InChIKeySPQDKUNRRVRICG-UHFFFAOYSA-N
XLogP2.36
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.36
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-ethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate (CID 109473991) is tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate is CCN(CCN/C(=N/C)NCCC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is SPQDKUNRRVRICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O2/c1-6-21(12(22)23-13(2,3)4)10-9-20-11(18-5)19-8-7-14(15,16)17/h6-10H2,1-5H3,(H2,18,19,20).
What are the key properties of tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 340.39 g/mol, XLogP of 2.36, 6 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'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 109473991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).