tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide

C17H35IN4O2 — CID 111211620

IUPACtert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN(CCN/C(=N\C)N1CCC(C)CC1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C17H34N4O2.HI/c1-7-20(16(22)23-17(3,4)5)13-10-19-15(18-6)21-11-8-14(2)9-12-21;/h14H,7-13H2,1-6H3,(H,18,19);1H
InChIKeyKPYHKCIWNBSTIN-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111211620) has the molecular formula C17H35IN4O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111211620
Molecular FormulaC17H35IN4O2
Molecular Weight454.40 g/mol
Exact Mass454.18
IUPAC Nametert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN(CCN/C(=N\C)N1CCC(C)CC1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C17H34N4O2.HI/c1-7-20(16(22)23-17(3,4)5)13-10-19-15(18-6)21-11-8-14(2)9-12-21;/h14H,7-13H2,1-6H3,(H,18,19);1H
InChIKeyKPYHKCIWNBSTIN-UHFFFAOYSA-N
XLogP3.17
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111737996
ethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156890
tert-butyl N-ethyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111527450
tert-butyl N-[2-[(4-carbamoylpiperidine-1-carbonyl)amino]ethyl]-N-ethylcarbamate
CID 56826198
tert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111169000
tert-butyl N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109394832
tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate
CID 111145282
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111318584
tert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111210271
tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 110982138
tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111096872
tert-butyl N-[2-(cyclopentylmethylcarbamoylamino)ethyl]-N-ethylcarbamate
CID 51135947

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111211620) is tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide is CCN(CCN/C(=N\C)N1CCC(C)CC1)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is KPYHKCIWNBSTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2.HI/c1-7-20(16(22)23-17(3,4)5)13-10-19-15(18-6)21-11-8-14(2)9-12-21;/h14H,7-13H2,1-6H3,(H,18,19);1H.
What are the key properties of tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 454.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111211620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).