ethyl 4-[[N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C19H31FIN5O2 — CID 111029355

IUPACethyl 4-[[N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(c2cccc(F)c2)N(C)C)CC1.I
InChIInChI=1S/C19H30FN5O2.HI/c1-4-27-19(26)25-10-8-16(9-11-25)23-18(21)22-13-17(24(2)3)14-6-5-7-15(20)12-14;/h5-7,12,16-17H,4,8-11,13H2,1-3H3,(H3,21,22,23);1H
InChIKeyOHBLUMJVKJLTBX-UHFFFAOYSA-N
MW507.39 g/mol
LogP2.57
Rot. Bonds6

About ethyl 4-[[N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111029355) has the molecular formula C19H31FIN5O2 and a molecular weight of 507.39 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111029355
Molecular FormulaC19H31FIN5O2
Molecular Weight507.39 g/mol
Exact Mass507.15
IUPAC Nameethyl 4-[[N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(c2cccc(F)c2)N(C)C)CC1.I
InChIInChI=1S/C19H30FN5O2.HI/c1-4-27-19(26)25-10-8-16(9-11-25)23-18(21)22-13-17(24(2)3)14-6-5-7-15(20)12-14;/h5-7,12,16-17H,4,8-11,13H2,1-3H3,(H3,21,22,23);1H
InChIKeyOHBLUMJVKJLTBX-UHFFFAOYSA-N
XLogP2.57
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.39
LogP ≤ 52.57
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

ethyl 4-[[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111029513
ethyl 4-[[N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328321
ethyl 4-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328683
ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111090312
ethyl 4-[[N'-[2-(4-fluorophenyl)-2-methoxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111757582
N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110919741
ethyl 4-[[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025544
ethyl 4-[[N'-[(2,5-difluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111800979
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111820702
ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111030447
ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111030448

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111029355) is ethyl 4-[[N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CC(c2cccc(F)c2)N(C)C)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is OHBLUMJVKJLTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN5O2.HI/c1-4-27-19(26)25-10-8-16(9-11-25)23-18(21)22-13-17(24(2)3)14-6-5-7-15(20)12-14;/h5-7,12,16-17H,4,8-11,13H2,1-3H3,(H3,21,22,23);1H.
What are the key properties of ethyl 4-[[N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 507.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111029355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).