tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide

C17H35IN4O2 — CID 111779176

IUPACtert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
SMILESCCN/C(=N\CC(C)CN(C)C(=O)OC(C)(C)C)N1CCCC1.I
InChIInChI=1S/C17H34N4O2.HI/c1-7-18-15(21-10-8-9-11-21)19-12-14(2)13-20(6)16(22)23-17(3,4)5;/h14H,7-13H2,1-6H3,(H,18,19);1H
InChIKeyXDIWSKDJQKMFQI-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide

tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide (PubChem CID 111779176) has the molecular formula C17H35IN4O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
PubChem CID111779176
Molecular FormulaC17H35IN4O2
Molecular Weight454.40 g/mol
Exact Mass454.18
IUPAC Nametert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
SMILESCCN/C(=N\CC(C)CN(C)C(=O)OC(C)(C)C)N1CCCC1.I
InChIInChI=1S/C17H34N4O2.HI/c1-7-18-15(21-10-8-9-11-21)19-12-14(2)13-20(6)16(22)23-17(3,4)5;/h14H,7-13H2,1-6H3,(H,18,19);1H
InChIKeyXDIWSKDJQKMFQI-UHFFFAOYSA-N
XLogP3.17
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.17
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-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117817
tert-butyl N-methyl-N-[2-methyl-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide
CID 111117823
tert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate
CID 111826130
tert-butyl N-ethyl-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]carbamate
CID 110956280
tert-butyl N-[3-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111808767
tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117825
methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 110956293
ethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163739
tert-butyl N-[(2R)-3-(ethylcarbamoylamino)-2-methylpropyl]-N-methylcarbamate
CID 97028935
tert-butyl 2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]acetate;hydroiodide
CID 111546954
tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 110956629
4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide (CID 111779176) is tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide is CCN/C(=N\CC(C)CN(C)C(=O)OC(C)(C)C)N1CCCC1.I.
What is the InChIKey of tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The InChIKey is XDIWSKDJQKMFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2.HI/c1-7-18-15(21-10-8-9-11-21)19-12-14(2)13-20(6)16(22)23-17(3,4)5;/h14H,7-13H2,1-6H3,(H,18,19);1H.
What are the key properties of tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide has a molecular weight of 454.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 111779176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).