ethyl 1-[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

C22H36IN5O3 — CID 110993574

IUPACethyl 1-[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCc2cccc(C(=O)NCCN(C)C)c2)C1.I
InChIInChI=1S/C22H35N5O3.HI/c1-5-30-21(29)19-10-7-12-27(16-19)22(23-2)25-15-17-8-6-9-18(14-17)20(28)24-11-13-26(3)4;/h6,8-9,14,19H,5,7,10-13,15-16H2,1-4H3,(H,23,25)(H,24,28);1H
InChIKeyUXEZHWZUHCBVHY-UHFFFAOYSA-N
MW545.47 g/mol
LogP1.95
Rot. Bonds8

About ethyl 1-[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993574) has the molecular formula C22H36IN5O3 and a molecular weight of 545.47 g/mol. Its IUPAC name is ethyl 1-[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110993574
Molecular FormulaC22H36IN5O3
Molecular Weight545.47 g/mol
Exact Mass545.19
IUPAC Nameethyl 1-[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCc2cccc(C(=O)NCCN(C)C)c2)C1.I
InChIInChI=1S/C22H35N5O3.HI/c1-5-30-21(29)19-10-7-12-27(16-19)22(23-2)25-15-17-8-6-9-18(14-17)20(28)24-11-13-26(3)4;/h6,8-9,14,19H,5,7,10-13,15-16H2,1-4H3,(H,23,25)(H,24,28);1H
InChIKeyUXEZHWZUHCBVHY-UHFFFAOYSA-N
XLogP1.95
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl 1-[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993425
N-[2-(dimethylamino)ethyl]-3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111153414
ethyl 1-[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994834
ethyl 1-[N'-methyl-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993322
ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994248
ethyl 1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995112
ethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993274
ethyl 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993155
ethyl 1-[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994036
N-[2-(dimethylamino)ethyl]-3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109490951
ethyl 1-[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993678
ethyl 1-[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994785

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993574) is ethyl 1-[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N/C)NCc2cccc(C(=O)NCCN(C)C)c2)C1.I.
What is the InChIKey of ethyl 1-[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is UXEZHWZUHCBVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3.HI/c1-5-30-21(29)19-10-7-12-27(16-19)22(23-2)25-15-17-8-6-9-18(14-17)20(28)24-11-13-26(3)4;/h6,8-9,14,19H,5,7,10-13,15-16H2,1-4H3,(H,23,25)(H,24,28);1H.
What are the key properties of ethyl 1-[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).