tert-butyl 3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide

C21H36IN5O2 — CID 111547500

IUPACtert-butyl 3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C21H35N5O2.HI/c1-5-22-19(25-15-18-10-6-7-12-23-18)24-13-11-17-9-8-14-26(16-17)20(27)28-21(2,3)4;/h6-7,10,12,17H,5,8-9,11,13-16H2,1-4H3,(H2,22,24,25);1H
InChIKeyKNBVEGLKXBBPFO-UHFFFAOYSA-N
MW517.46 g/mol
LogP3.79
Rot. Bonds6

About tert-butyl 3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111547500) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is tert-butyl 3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111547500
Molecular FormulaC21H36IN5O2
Molecular Weight517.46 g/mol
Exact Mass517.19
IUPAC Nametert-butyl 3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C21H35N5O2.HI/c1-5-22-19(25-15-18-10-6-7-12-23-18)24-13-11-17-9-8-14-26(16-17)20(27)28-21(2,3)4;/h6-7,10,12,17H,5,8-9,11,13-16H2,1-4H3,(H2,22,24,25);1H
InChIKeyKNBVEGLKXBBPFO-UHFFFAOYSA-N
XLogP3.79
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 53.79
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-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 110968078
tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110952507
tert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111194456
1-(3-cyclohexylpropyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110968990
tert-butyl 3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111877026
tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111349411
tert-butyl 3-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111249424
tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate
CID 97172528
tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111826193
tert-butyl 3-(3-pyridin-2-yloxypropyl)piperidine-1-carboxylate
CID 71631003
tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111349412
tert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate
CID 111799313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide (CID 111547500) is tert-butyl 3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1ccccn1)NCCC1CCCN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is KNBVEGLKXBBPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-5-22-19(25-15-18-10-6-7-12-23-18)24-13-11-17-9-8-14-26(16-17)20(27)28-21(2,3)4;/h6-7,10,12,17H,5,8-9,11,13-16H2,1-4H3,(H2,22,24,25);1H.
What are the key properties of tert-butyl 3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111547500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).