tert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide

C15H33IN4O2 — CID 111117817

IUPACtert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
SMILESCCNC(=NCC(C)CN(C)C(=O)OC(C)(C)C)NCC.I
InChIInChI=1S/C15H32N4O2.HI/c1-8-16-13(17-9-2)18-10-12(3)11-19(7)14(20)21-15(4,5)6;/h12H,8-11H2,1-7H3,(H2,16,17,18);1H
InChIKeyQWPQIQCYFHDETL-UHFFFAOYSA-N
MW428.36 g/mol
LogP2.68
Rot. Bonds6

About tert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide

tert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide (PubChem CID 111117817) has the molecular formula C15H33IN4O2 and a molecular weight of 428.36 g/mol. Its IUPAC name is tert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
PubChem CID111117817
Molecular FormulaC15H33IN4O2
Molecular Weight428.36 g/mol
Exact Mass428.16
IUPAC Nametert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
SMILESCCNC(=NCC(C)CN(C)C(=O)OC(C)(C)C)NCC.I
InChIInChI=1S/C15H32N4O2.HI/c1-8-16-13(17-9-2)18-10-12(3)11-19(7)14(20)21-15(4,5)6;/h12H,8-11H2,1-7H3,(H2,16,17,18);1H
InChIKeyQWPQIQCYFHDETL-UHFFFAOYSA-N
XLogP2.68
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 52.68
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-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111779176
tert-butyl N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111179663
tert-butyl N-[3-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111808767
tert-butyl N-[(2R)-3-(ethylcarbamoylamino)-2-methylpropyl]-N-methylcarbamate
CID 97028935
tert-butyl N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 110978486
tert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
CID 111808764
tert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 111779263
tert-butyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate
CID 91279128
tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111781295
tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 109420322
tert-butyl N-[(2R)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 124558232
ethyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 10682716

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide (CID 111117817) is tert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide is CCNC(=NCC(C)CN(C)C(=O)OC(C)(C)C)NCC.I.
What is the InChIKey of tert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The InChIKey is QWPQIQCYFHDETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2.HI/c1-8-16-13(17-9-2)18-10-12(3)11-19(7)14(20)21-15(4,5)6;/h12H,8-11H2,1-7H3,(H2,16,17,18);1H.
What are the key properties of tert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
tert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide has a molecular weight of 428.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 111117817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).