tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate

C18H34F3N5O2 — CID 109471925

IUPACtert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCCN1CCN(C(=O)OC(C)(C)C)CC1)NCCC(F)(F)F
InChIInChI=1S/C18H34F3N5O2/c1-5-22-15(24-9-7-18(19,20)21)23-8-6-10-25-11-13-26(14-12-25)16(27)28-17(2,3)4/h5-14H2,1-4H3,(H2,22,23,24)
InChIKeyUQTSZOJILLSOMJ-UHFFFAOYSA-N
MW409.50 g/mol
LogP2.44
Rot. Bonds7

About tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate (PubChem CID 109471925) has the molecular formula C18H34F3N5O2 and a molecular weight of 409.50 g/mol. Its IUPAC name is tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate
PubChem CID109471925
Molecular FormulaC18H34F3N5O2
Molecular Weight409.50 g/mol
Exact Mass409.27
IUPAC Nametert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCCN1CCN(C(=O)OC(C)(C)C)CC1)NCCC(F)(F)F
InChIInChI=1S/C18H34F3N5O2/c1-5-22-15(24-9-7-18(19,20)21)23-8-6-10-25-11-13-26(14-12-25)16(27)28-17(2,3)4/h5-14H2,1-4H3,(H2,22,23,24)
InChIKeyUQTSZOJILLSOMJ-UHFFFAOYSA-N
XLogP2.44
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 52.44
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 (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-(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 (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
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 3-(aminomethyl)-4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 104858912
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate (CID 109471925) is tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate is CCN/C(=N\CCCN1CCN(C(=O)OC(C)(C)C)CC1)NCCC(F)(F)F.
What is the InChIKey of tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate?
The InChIKey is UQTSZOJILLSOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O2/c1-5-22-15(24-9-7-18(19,20)21)23-8-6-10-25-11-13-26(14-12-25)16(27)28-17(2,3)4/h5-14H2,1-4H3,(H2,22,23,24).
What are the key properties of tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate has a molecular weight of 409.50 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 109471925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).