tert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate

C17H34F2N4O2 — CID 109412449

IUPACtert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
SMILESCCN/C(=N\CC(F)F)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H34F2N4O2/c1-8-20-15(21-11-14(18)19)23(7)10-9-13(12(2)3)22-16(24)25-17(4,5)6/h12-14H,8-11H2,1-7H3,(H,20,21)(H,22,24)
InChIKeyCBMCOOOQUYLDMP-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.09
Rot. Bonds8

About tert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate

tert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate (PubChem CID 109412449) has the molecular formula C17H34F2N4O2 and a molecular weight of 364.48 g/mol. Its IUPAC name is tert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
PubChem CID109412449
Molecular FormulaC17H34F2N4O2
Molecular Weight364.48 g/mol
Exact Mass364.26
IUPAC Nametert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
SMILESCCN/C(=N\CC(F)F)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H34F2N4O2/c1-8-20-15(21-11-14(18)19)23(7)10-9-13(12(2)3)22-16(24)25-17(4,5)6/h12-14H,8-11H2,1-7H3,(H,20,21)(H,22,24)
InChIKeyCBMCOOOQUYLDMP-UHFFFAOYSA-N
XLogP3.09
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.09
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

tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate
CID 139254959
Tert-butyl 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109377324
Tert-butyl 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate
CID 109377325
ethyl N-[4-methyl-1-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate
CID 109377551
tert-butyl 3-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109378288
tert-butyl 3-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate
CID 109378289
tert-butyl N-[2-[[N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109394972
tert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
CID 109394982
tert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412062
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412151
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109412152
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412372

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate (CID 109412449) is tert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate is CCN/C(=N\CC(F)F)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
The InChIKey is CBMCOOOQUYLDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34F2N4O2/c1-8-20-15(21-11-14(18)19)23(7)10-9-13(12(2)3)22-16(24)25-17(4,5)6/h12-14H,8-11H2,1-7H3,(H,20,21)(H,22,24).
What are the key properties of tert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
tert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate has a molecular weight of 364.48 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate is sourced from PubChem (CID 109412449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).