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

C24H32FIN4O3 — CID 111328531

IUPACethyl 4-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(OCc3cccc(F)c3)cc2)CC1.I
InChIInChI=1S/C24H31FN4O3.HI/c1-3-31-24(30)29-13-11-21(12-14-29)28-23(26-2)27-16-18-7-9-22(10-8-18)32-17-19-5-4-6-20(25)15-19;/h4-10,15,21H,3,11-14,16-17H2,1-2H3,(H2,26,27,28);1H
InChIKeyQIRFSNJQRDBZBV-UHFFFAOYSA-N
MW570.45 g/mol
LogP4.31
Rot. Bonds7

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

ethyl 4-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111328531) has the molecular formula C24H32FIN4O3 and a molecular weight of 570.45 g/mol. Its IUPAC name is ethyl 4-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111328531
Molecular FormulaC24H32FIN4O3
Molecular Weight570.45 g/mol
Exact Mass570.15
IUPAC Nameethyl 4-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(OCc3cccc(F)c3)cc2)CC1.I
InChIInChI=1S/C24H31FN4O3.HI/c1-3-31-24(30)29-13-11-21(12-14-29)28-23(26-2)27-16-18-7-9-22(10-8-18)32-17-19-5-4-6-20(25)15-19;/h4-10,15,21H,3,11-14,16-17H2,1-2H3,(H2,26,27,28);1H
InChIKeyQIRFSNJQRDBZBV-UHFFFAOYSA-N
XLogP4.31
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.45
LogP ≤ 54.31
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'}

Analyze ethyl 4-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

1-cyclopropyl-3-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110933864
ethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329582
ethyl 4-[[N-[3-(3-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838310
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N'-methyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327614
ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327149
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329740
ethyl 4-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330119
ethyl 4-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329897
ethyl 4-[[N'-methyl-N-[(4-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327538
ethyl 4-[[N-[(4-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327855

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111328531) is ethyl 4-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(OCc3cccc(F)c3)cc2)CC1.I.
What is the InChIKey of ethyl 4-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is QIRFSNJQRDBZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3.HI/c1-3-31-24(30)29-13-11-21(12-14-29)28-23(26-2)27-16-18-7-9-22(10-8-18)32-17-19-5-4-6-20(25)15-19;/h4-10,15,21H,3,11-14,16-17H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of ethyl 4-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 570.45 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111328531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).