methyl 1-[N-ethyl-N'-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C24H31FIN3O3 — CID 111252330

IUPACmethyl 1-[N-ethyl-N'-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCc2cccc(F)c2)cc1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C24H30FN3O3.HI/c1-3-26-24(28-13-11-20(12-14-28)23(29)30-2)27-16-18-7-9-22(10-8-18)31-17-19-5-4-6-21(25)15-19;/h4-10,15,20H,3,11-14,16-17H2,1-2H3,(H,26,27);1H
InChIKeyQJFAQCYNHXMBKD-UHFFFAOYSA-N
MW555.43 g/mol
LogP4.37
Rot. Bonds7

About methyl 1-[N-ethyl-N'-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-ethyl-N'-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111252330) has the molecular formula C24H31FIN3O3 and a molecular weight of 555.43 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111252330
Molecular FormulaC24H31FIN3O3
Molecular Weight555.43 g/mol
Exact Mass555.14
IUPAC Namemethyl 1-[N-ethyl-N'-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCc2cccc(F)c2)cc1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C24H30FN3O3.HI/c1-3-26-24(28-13-11-20(12-14-28)23(29)30-2)27-16-18-7-9-22(10-8-18)31-17-19-5-4-6-21(25)15-19;/h4-10,15,20H,3,11-14,16-17H2,1-2H3,(H,26,27);1H
InChIKeyQJFAQCYNHXMBKD-UHFFFAOYSA-N
XLogP4.37
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
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 methyl 1-[N-ethyl-N'-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
methyl 1-[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252943
methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253880
methyl 1-[N-ethyl-N'-[[4-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254606
methyl 1-[N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253680
methyl 1-[N-ethyl-N'-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254580
methyl 1-[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252217
methyl 1-[N-ethyl-N'-[[2-(phenoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252691
ethyl 1-[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154920
methyl 1-[N-ethyl-N'-[[3-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253537
ethyl 1-[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157016
methyl 1-[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254216

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-ethyl-N'-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111252330) is methyl 1-[N-ethyl-N'-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-ethyl-N'-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\Cc1ccc(OCc2cccc(F)c2)cc1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-ethyl-N'-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is QJFAQCYNHXMBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3.HI/c1-3-26-24(28-13-11-20(12-14-28)23(29)30-2)27-16-18-7-9-22(10-8-18)31-17-19-5-4-6-21(25)15-19;/h4-10,15,20H,3,11-14,16-17H2,1-2H3,(H,26,27);1H.
What are the key properties of methyl 1-[N-ethyl-N'-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-ethyl-N'-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 555.43 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111252330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).