tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate

C18H34F3N5O2 — CID 109376313

IUPACtert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H34F3N5O2/c1-6-22-15(23-8-7-9-24-16(27)28-17(3,4)5)26-12-10-25(11-13-26)14(2)18(19,20)21/h14H,6-13H2,1-5H3,(H,22,23)(H,24,27)
InChIKeyBVGVPWQNDPLKNZ-UHFFFAOYSA-N
MW409.50 g/mol
LogP2.44
Rot. Bonds6

About tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate

tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate (PubChem CID 109376313) has the molecular formula C18H34F3N5O2 and a molecular weight of 409.50 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate
PubChem CID109376313
Molecular FormulaC18H34F3N5O2
Molecular Weight409.50 g/mol
Exact Mass409.27
IUPAC Nametert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H34F3N5O2/c1-6-22-15(23-8-7-9-24-16(27)28-17(3,4)5)26-12-10-25(11-13-26)14(2)18(19,20)21/h14H,6-13H2,1-5H3,(H,22,23)(H,24,27)
InChIKeyBVGVPWQNDPLKNZ-UHFFFAOYSA-N
XLogP2.44
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate (CID 109376313) is tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate is CCN/C(=N\CCCNC(=O)OC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate?
The InChIKey is BVGVPWQNDPLKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O2/c1-6-22-15(23-8-7-9-24-16(27)28-17(3,4)5)26-12-10-25(11-13-26)14(2)18(19,20)21/h14H,6-13H2,1-5H3,(H,22,23)(H,24,27).
What are the key properties of tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate?
tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate has a molecular weight of 409.50 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate is sourced from PubChem (CID 109376313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).