tert-butyl N-methyl-N-[2-methyl-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide

C16H33IN4O2 — CID 111117823

IUPACtert-butyl N-methyl-N-[2-methyl-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCC(C)CN(C)C(=O)OC(C)(C)C)N1CCCC1.I
InChIInChI=1S/C16H32N4O2.HI/c1-13(12-19(6)15(21)22-16(2,3)4)11-18-14(17-5)20-9-7-8-10-20;/h13H,7-12H2,1-6H3,(H,17,18);1H
InChIKeyIAXKADRSRBOKLX-UHFFFAOYSA-N
MW440.37 g/mol
LogP2.78
Rot. Bonds4

About tert-butyl N-methyl-N-[2-methyl-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide

tert-butyl N-methyl-N-[2-methyl-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide (PubChem CID 111117823) has the molecular formula C16H33IN4O2 and a molecular weight of 440.37 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-methyl-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-methyl-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide
PubChem CID111117823
Molecular FormulaC16H33IN4O2
Molecular Weight440.37 g/mol
Exact Mass440.16
IUPAC Nametert-butyl N-methyl-N-[2-methyl-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCC(C)CN(C)C(=O)OC(C)(C)C)N1CCCC1.I
InChIInChI=1S/C16H32N4O2.HI/c1-13(12-19(6)15(21)22-16(2,3)4)11-18-14(17-5)20-9-7-8-10-20;/h13H,7-12H2,1-6H3,(H,17,18);1H
InChIKeyIAXKADRSRBOKLX-UHFFFAOYSA-N
XLogP2.78
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
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-[(2R)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 124558232
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117827
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 111117828
tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111781295
tert-butyl N-[(2R)-3-(ethylcarbamoylamino)-2-methylpropyl]-N-methylcarbamate
CID 97028935
tert-butyl N-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109376192
tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 111779323
tert-butyl N-methyl-N-[2-methyl-3-[(4-methylcyclohexyl)amino]propyl]carbamate
CID 103699401
tert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111783622
tert-butyl N-[(2R)-3-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 95620438
tert-butyl N-methyl-N-[2-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)amino]propyl]carbamate
CID 103748342

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-methyl-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-methyl-N-[2-methyl-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide (CID 111117823) is tert-butyl N-methyl-N-[2-methyl-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-methyl-N-[2-methyl-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-methyl-N-[2-methyl-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide is C/N=C(\NCC(C)CN(C)C(=O)OC(C)(C)C)N1CCCC1.I.
What is the InChIKey of tert-butyl N-methyl-N-[2-methyl-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide?
The InChIKey is IAXKADRSRBOKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2.HI/c1-13(12-19(6)15(21)22-16(2,3)4)11-18-14(17-5)20-9-7-8-10-20;/h13H,7-12H2,1-6H3,(H,17,18);1H.
What are the key properties of tert-butyl N-methyl-N-[2-methyl-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide?
tert-butyl N-methyl-N-[2-methyl-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide has a molecular weight of 440.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 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-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111117823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).