tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C17H34IN5O3 — CID 110039766

IUPACtert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C17H33N5O3.HI/c1-7-18-15(19-11-14(23)21(5)6)20-13-9-8-10-22(12-13)16(24)25-17(2,3)4;/h13H,7-12H2,1-6H3,(H2,18,19,20);1H
InChIKeyJQNQWVFYGDETEH-UHFFFAOYSA-N
MW483.40 g/mol
LogP1.65
Rot. Bonds4

About tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 110039766) has the molecular formula C17H34IN5O3 and a molecular weight of 483.40 g/mol. Its IUPAC name is tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID110039766
Molecular FormulaC17H34IN5O3
Molecular Weight483.40 g/mol
Exact Mass483.17
IUPAC Nametert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C17H33N5O3.HI/c1-7-18-15(19-11-14(23)21(5)6)20-13-9-8-10-22(12-13)16(24)25-17(2,3)4;/h13H,7-12H2,1-6H3,(H2,18,19,20);1H
InChIKeyJQNQWVFYGDETEH-UHFFFAOYSA-N
XLogP1.65
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate
CID 111908659
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide
CID 110040072
tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111991183
tert-butyl 3-[[N'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465293
tert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111990974
tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 110048963
tert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate
CID 111799313
tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
CID 111911190
tert-butyl 3-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466338
tert-butyl 3-[[ethyl(methyl)carbamoyl]amino]piperidine-1-carboxylate
CID 126812951
tert-butyl 3-[[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111316757
tert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111919265

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 110039766) is tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC(=O)N(C)C)NC1CCCN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is JQNQWVFYGDETEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O3.HI/c1-7-18-15(19-11-14(23)21(5)6)20-13-9-8-10-22(12-13)16(24)25-17(2,3)4;/h13H,7-12H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 483.40 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110039766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).