ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C19H30IN5O3 — CID 110993272

IUPACethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1cccnc1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C19H29N5O3.HI/c1-3-21-19(24-12-6-8-16(14-24)18(26)27-4-2)23-11-10-22-17(25)15-7-5-9-20-13-15;/h5,7,9,13,16H,3-4,6,8,10-12,14H2,1-2H3,(H,21,23)(H,22,25);1H
InChIKeyJJELEQVNHUMUCT-UHFFFAOYSA-N
MW503.39 g/mol
LogP1.67
Rot. Bonds7

About ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993272) has the molecular formula C19H30IN5O3 and a molecular weight of 503.39 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110993272
Molecular FormulaC19H30IN5O3
Molecular Weight503.39 g/mol
Exact Mass503.14
IUPAC Nameethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1cccnc1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C19H29N5O3.HI/c1-3-21-19(24-12-6-8-16(14-24)18(26)27-4-2)23-11-10-22-17(25)15-7-5-9-20-13-15;/h5,7,9,13,16H,3-4,6,8,10-12,14H2,1-2H3,(H,21,23)(H,22,25);1H
InChIKeyJJELEQVNHUMUCT-UHFFFAOYSA-N
XLogP1.67
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993273
ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993628
N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111743580
ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994302
N-[2-[[amino(piperidin-1-yl)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055652
ethyl 1-[N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993708
ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157641
ethyl 1-[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993874
ethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994908
ethyl 1-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994168
ethyl 1-[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110994333
N-[2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111290194

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993272) is ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCN/C(=N\CCNC(=O)c1cccnc1)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is JJELEQVNHUMUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3.HI/c1-3-21-19(24-12-6-8-16(14-24)18(26)27-4-2)23-11-10-22-17(25)15-7-5-9-20-13-15;/h5,7,9,13,16H,3-4,6,8,10-12,14H2,1-2H3,(H,21,23)(H,22,25);1H.
What are the key properties of ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 503.39 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).