tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide

C18H39IN4O2 — CID 109412774

IUPACtert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
SMILESC/N=C(\NCC(C)C)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C18H38N4O2.HI/c1-13(2)12-20-16(19-8)22(9)11-10-15(14(3)4)21-17(23)24-18(5,6)7;/h13-15H,10-12H2,1-9H3,(H,19,20)(H,21,23);1H
InChIKeyPEMLXPAMUPBITE-UHFFFAOYSA-N
MW470.44 g/mol
LogP3.71
Rot. Bonds7

About tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide

tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide (PubChem CID 109412774) has the molecular formula C18H39IN4O2 and a molecular weight of 470.44 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
PubChem CID109412774
Molecular FormulaC18H39IN4O2
Molecular Weight470.44 g/mol
Exact Mass470.21
IUPAC Nametert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
SMILESC/N=C(\NCC(C)C)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C18H38N4O2.HI/c1-13(2)12-20-16(19-8)22(9)11-10-15(14(3)4)21-17(23)24-18(5,6)7;/h13-15H,10-12H2,1-9H3,(H,19,20)(H,21,23);1H
InChIKeyPEMLXPAMUPBITE-UHFFFAOYSA-N
XLogP3.71
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 53.71
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-[4-methyl-1-[methyl-[N'-methyl-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412934
tert-butyl N-[1-[[N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412520
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-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109413135
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412106
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412261
tert-butyl N-[1-[[N-[2-(4-acetamidophenyl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412146
tert-butyl N-[1-[[N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109413132
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109413102
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412374
tert-butyl N-[1-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109413244
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412964

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide (CID 109412774) is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide is C/N=C(\NCC(C)C)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I.
What is the InChIKey of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?
The InChIKey is PEMLXPAMUPBITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O2.HI/c1-13(2)12-20-16(19-8)22(9)11-10-15(14(3)4)21-17(23)24-18(5,6)7;/h13-15H,10-12H2,1-9H3,(H,19,20)(H,21,23);1H.
What are the key properties of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide has a molecular weight of 470.44 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 109412774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).