tert-butyl 3-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate

C17H32F3N5O2 — CID 109467348

IUPACtert-butyl 3-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32F3N5O2/c1-6-21-14(22-8-7-9-24(5)12-17(18,19)20)23-13-10-25(11-13)15(26)27-16(2,3)4/h13H,6-12H2,1-5H3,(H2,21,22,23)
InChIKeyCQRPHCITDJIXBE-UHFFFAOYSA-N
MW395.47 g/mol
LogP2.05
Rot. Bonds7

About tert-butyl 3-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109467348) has the molecular formula C17H32F3N5O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109467348
Molecular FormulaC17H32F3N5O2
Molecular Weight395.47 g/mol
Exact Mass395.25
IUPAC Nametert-butyl 3-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32F3N5O2/c1-6-21-14(22-8-7-9-24(5)12-17(18,19)20)23-13-10-25(11-13)15(26)27-16(2,3)4/h13H,6-12H2,1-5H3,(H2,21,22,23)
InChIKeyCQRPHCITDJIXBE-UHFFFAOYSA-N
XLogP2.05
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate
CID 109376313
tert-butyl N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate
CID 109376589

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate (CID 109467348) is tert-butyl 3-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate is CCN/C(=N\CCCN(C)CC(F)(F)F)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is CQRPHCITDJIXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O2/c1-6-21-14(22-8-7-9-24(5)12-17(18,19)20)23-13-10-25(11-13)15(26)27-16(2,3)4/h13H,6-12H2,1-5H3,(H2,21,22,23).
What are the key properties of tert-butyl 3-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 395.47 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109467348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).