ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C21H34IN5O3 — CID 111328215

IUPACethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCc1ccccc1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C21H33N5O3.HI/c1-3-22-20(25-18-11-14-26(15-12-18)21(28)29-4-2)24-16-19(27)23-13-10-17-8-6-5-7-9-17;/h5-9,18H,3-4,10-16H2,1-2H3,(H,23,27)(H2,22,24,25);1H
InChIKeyCSACWVJRMHGYPL-UHFFFAOYSA-N
MW531.44 g/mol
LogP2.14
Rot. Bonds8

About ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111328215) has the molecular formula C21H34IN5O3 and a molecular weight of 531.44 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111328215
Molecular FormulaC21H34IN5O3
Molecular Weight531.44 g/mol
Exact Mass531.17
IUPAC Nameethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCc1ccccc1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C21H33N5O3.HI/c1-3-22-20(25-18-11-14-26(15-12-18)21(28)29-4-2)24-16-19(27)23-13-10-17-8-6-5-7-9-17;/h5-9,18H,3-4,10-16H2,1-2H3,(H,23,27)(H2,22,24,25);1H
InChIKeyCSACWVJRMHGYPL-UHFFFAOYSA-N
XLogP2.14
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 52.14
H-Bond Donors ≤ 53
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'}

Analyze ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111964894
ethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329667
ethyl 4-[[N-ethyl-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329303
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862882
ethyl 4-[[N-[2-(3-chlorophenyl)ethyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862492
ethyl 4-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329156
ethyl 4-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327797
ethyl 4-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329394
ethyl 4-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328040
ethyl 4-[[N'-[2-(cyclohexylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329714

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111328215) is ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC(=O)NCCc1ccccc1)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is CSACWVJRMHGYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3.HI/c1-3-22-20(25-18-11-14-26(15-12-18)21(28)29-4-2)24-16-19(27)23-13-10-17-8-6-5-7-9-17;/h5-9,18H,3-4,10-16H2,1-2H3,(H,23,27)(H2,22,24,25);1H.
What are the key properties of ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 531.44 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111328215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).