tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide

C16H35IN4O2 — CID 109377968

IUPACtert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CCN/C(N)=N/CCC(C)C)C(=O)OC(C)(C)C.I
InChIInChI=1S/C16H34N4O2.HI/c1-7-11-20(15(21)22-16(4,5)6)12-10-19-14(17)18-9-8-13(2)3;/h13H,7-12H2,1-6H3,(H3,17,18,19);1H
InChIKeyREUGLFKLPCIQBJ-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.20
Rot. Bonds8

About tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide

tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109377968) has the molecular formula C16H35IN4O2 and a molecular weight of 442.39 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
PubChem CID109377968
Molecular FormulaC16H35IN4O2
Molecular Weight442.39 g/mol
Exact Mass442.18
IUPAC Nametert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CCN/C(N)=N/CCC(C)C)C(=O)OC(C)(C)C.I
InChIInChI=1S/C16H34N4O2.HI/c1-7-11-20(15(21)22-16(4,5)6)12-10-19-14(17)18-9-8-13(2)3;/h13H,7-12H2,1-6H3,(H3,17,18,19);1H
InChIKeyREUGLFKLPCIQBJ-UHFFFAOYSA-N
XLogP3.20
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.20
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 N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 109472658
tert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109473324
tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885118
tert-butyl N-[2-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885120
tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate
CID 118689368
tert-butyl N-[2-[1-[2-[(N'-methylcarbamimidoyl)amino]ethyl]pyrrolidin-3-yl]ethyl]carbamate
CID 170130136
tert-butyl N-[2-[[dimethylamino(ethylamino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 75482254
tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate;hydroiodide
CID 86781138
tert-butyl 6-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398038
tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109377403
tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109377404
tert-butyl N-[2-[bis(ethylamino)methylideneamino]ethyl]-N-propylcarbamate;hydroiodide
CID 109377409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109377968) is tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is CCCN(CCN/C(N)=N/CCC(C)C)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The InChIKey is REUGLFKLPCIQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2.HI/c1-7-11-20(15(21)22-16(4,5)6)12-10-19-14(17)18-9-8-13(2)3;/h13H,7-12H2,1-6H3,(H3,17,18,19);1H.
What are the key properties of tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 442.39 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109377968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).