ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

C20H31IN4O3 — CID 110993628

IUPACethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C20H30N4O3.HI/c1-3-21-20(24-14-8-11-17(15-24)19(26)27-4-2)23-13-12-22-18(25)16-9-6-5-7-10-16;/h5-7,9-10,17H,3-4,8,11-15H2,1-2H3,(H,21,23)(H,22,25);1H
InChIKeyAMNFYYWDKIIDAR-UHFFFAOYSA-N
MW502.40 g/mol
LogP2.28
Rot. Bonds7

About ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993628) has the molecular formula C20H31IN4O3 and a molecular weight of 502.40 g/mol. Its IUPAC name is ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110993628
Molecular FormulaC20H31IN4O3
Molecular Weight502.40 g/mol
Exact Mass502.14
IUPAC Nameethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C20H30N4O3.HI/c1-3-21-20(24-14-8-11-17(15-24)19(26)27-4-2)23-13-12-22-18(25)16-9-6-5-7-10-16;/h5-7,9-10,17H,3-4,8,11-15H2,1-2H3,(H,21,23)(H,22,25);1H
InChIKeyAMNFYYWDKIIDAR-UHFFFAOYSA-N
XLogP2.28
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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;hydroiodide
CID 110993272
ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993273
ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994302
ethyl 1-[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110993515
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-(6-benzamidohexanoyl)piperidine-3-carboxylate
CID 110838807
ethyl 1-[N-ethyl-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154859
ethyl 1-[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994955
N-[2-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]benzamide
CID 111958483
ethyl 1-[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110994333
ethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993795

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993628) is ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCN/C(=N\CCNC(=O)c1ccccc1)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is AMNFYYWDKIIDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3.HI/c1-3-21-20(24-14-8-11-17(15-24)19(26)27-4-2)23-13-12-22-18(25)16-9-6-5-7-10-16;/h5-7,9-10,17H,3-4,8,11-15H2,1-2H3,(H,21,23)(H,22,25);1H.
What are the key properties of ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 502.40 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).