tert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide

C15H30F3IN4O2 — CID 109474150

IUPACtert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC(C)CN(C)C(=O)OC(C)(C)C.I
InChIInChI=1S/C15H29F3N4O2.HI/c1-11(10-22(6)13(23)24-14(2,3)4)9-21-12(19-5)20-8-7-15(16,17)18;/h11H,7-10H2,1-6H3,(H2,19,20,21);1H
InChIKeyNPYUMCUWLVLFKC-UHFFFAOYSA-N
MW482.33 g/mol
LogP3.22
Rot. Bonds6

About tert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 109474150) has the molecular formula C15H30F3IN4O2 and a molecular weight of 482.33 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID109474150
Molecular FormulaC15H30F3IN4O2
Molecular Weight482.33 g/mol
Exact Mass482.14
IUPAC Nametert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC(C)CN(C)C(=O)OC(C)(C)C.I
InChIInChI=1S/C15H29F3N4O2.HI/c1-11(10-22(6)13(23)24-14(2,3)4)9-21-12(19-5)20-8-7-15(16,17)18;/h11H,7-10H2,1-6H3,(H2,19,20,21);1H
InChIKeyNPYUMCUWLVLFKC-UHFFFAOYSA-N
XLogP3.22
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 53.22
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate
CID 11694555
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-(5,5,5-trifluoropentyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412902
tert-butyl 3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465703
tert-butyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466763
tert-butyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467281
tert-butyl 3-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467469
tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109471602
tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109471603
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109471866
Tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 109471924
Tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 109471925

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 109474150) is tert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCC(F)(F)F)NCC(C)CN(C)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is NPYUMCUWLVLFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O2.HI/c1-11(10-22(6)13(23)24-14(2,3)4)9-21-12(19-5)20-8-7-15(16,17)18;/h11H,7-10H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of tert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 482.33 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 109474150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).