tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate

C19H37F3N4O3 — CID 109412152

IUPACtert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate
SMILESC/N=C(\NCCCOCC(F)(F)F)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H37F3N4O3/c1-14(2)15(25-17(27)29-18(3,4)5)9-11-26(7)16(23-6)24-10-8-12-28-13-19(20,21)22/h14-15H,8-13H2,1-7H3,(H,23,24)(H,25,27)
InChIKeyYBAQCUSHKSSPHP-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.40
Rot. Bonds10

About tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate

tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate (PubChem CID 109412152) has the molecular formula C19H37F3N4O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate
PubChem CID109412152
Molecular FormulaC19H37F3N4O3
Molecular Weight426.52 g/mol
Exact Mass426.28
IUPAC Nametert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate
SMILESC/N=C(\NCCCOCC(F)(F)F)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H37F3N4O3/c1-14(2)15(25-17(27)29-18(3,4)5)9-11-26(7)16(23-6)24-10-8-12-28-13-19(20,21)22/h14-15H,8-13H2,1-7H3,(H,23,24)(H,25,27)
InChIKeyYBAQCUSHKSSPHP-UHFFFAOYSA-N
XLogP3.40
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.40
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

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 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-(3,3,3-trifluoropropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412372
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109412373
tert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412449
tert-butyl N-[1-[[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412567
tert-butyl N-[1-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412657
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412902
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109412903
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412978
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109412979

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate (CID 109412152) is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate is C/N=C(\NCCCOCC(F)(F)F)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate?
The InChIKey is YBAQCUSHKSSPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37F3N4O3/c1-14(2)15(25-17(27)29-18(3,4)5)9-11-26(7)16(23-6)24-10-8-12-28-13-19(20,21)22/h14-15H,8-13H2,1-7H3,(H,23,24)(H,25,27).
What are the key properties of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate?
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate has a molecular weight of 426.52 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate is sourced from PubChem (CID 109412152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).