ethyl 7-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide

C22H36IN3O3 — CID 109427718

IUPACethyl 7-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
SMILESCCOC(=O)CCCCCCN/C(=N\C)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C22H35N3O3.HI/c1-3-27-21(26)13-9-4-5-10-16-24-22(23-2)25-17-14-20(15-18-25)28-19-11-7-6-8-12-19;/h6-8,11-12,20H,3-5,9-10,13-18H2,1-2H3,(H,23,24);1H
InChIKeyFIZFROVCNXALOR-UHFFFAOYSA-N
MW517.45 g/mol
LogP4.24
Rot. Bonds10

About ethyl 7-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide

ethyl 7-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide (PubChem CID 109427718) has the molecular formula C22H36IN3O3 and a molecular weight of 517.45 g/mol. Its IUPAC name is ethyl 7-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 7-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
PubChem CID109427718
Molecular FormulaC22H36IN3O3
Molecular Weight517.45 g/mol
Exact Mass517.18
IUPAC Nameethyl 7-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
SMILESCCOC(=O)CCCCCCN/C(=N\C)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C22H35N3O3.HI/c1-3-27-21(26)13-9-4-5-10-16-24-22(23-2)25-17-14-20(15-18-25)28-19-11-7-6-8-12-19;/h6-8,11-12,20H,3-5,9-10,13-18H2,1-2H3,(H,23,24);1H
InChIKeyFIZFROVCNXALOR-UHFFFAOYSA-N
XLogP4.24
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]butanoate
CID 109426410
ethyl 1-[N-(7-ethoxy-7-oxoheptyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157486
N-(3-fluoropropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425403
N-[3-(dimethylamino)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427771
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426731
N'-methyl-N-(4-methylpentyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426779
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426678
N'-methyl-4-phenoxy-N-(3-phenylpropyl)piperidine-1-carboximidamide
CID 109427767
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426732
ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425491
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of ethyl 7-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide (CID 109427718) is ethyl 7-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for ethyl 7-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for ethyl 7-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide is CCOC(=O)CCCCCCN/C(=N\C)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of ethyl 7-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is FIZFROVCNXALOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3.HI/c1-3-27-21(26)13-9-4-5-10-16-24-22(23-2)25-17-14-20(15-18-25)28-19-11-7-6-8-12-19;/h6-8,11-12,20H,3-5,9-10,13-18H2,1-2H3,(H,23,24);1H.
What are the key properties of ethyl 7-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide?
ethyl 7-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 517.45 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 109427718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).