ethyl 4-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]butanoate

C19H29N3O3 — CID 109426410

IUPACethyl 4-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C19H29N3O3/c1-3-24-18(23)10-7-13-21-19(20-2)22-14-11-17(12-15-22)25-16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-15H2,1-2H3,(H,20,21)
InChIKeyLCGGGHCLEVVERN-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.45
Rot. Bonds7

About ethyl 4-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]butanoate

ethyl 4-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]butanoate (PubChem CID 109426410) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl 4-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]butanoate
PubChem CID109426410
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nameethyl 4-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C19H29N3O3/c1-3-24-18(23)10-7-13-21-19(20-2)22-14-11-17(12-15-22)25-16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-15H2,1-2H3,(H,20,21)
InChIKeyLCGGGHCLEVVERN-UHFFFAOYSA-N
XLogP2.45
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.45
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'}

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Related Compounds

ethyl 7-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 109427718
N-[3-(dimethylamino)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427771
N'-methyl-4-phenoxy-N-(3-phenylpropyl)piperidine-1-carboximidamide
CID 109427767
N-(3-fluoropropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425403
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426732
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
ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide
CID 109425492
N-cyclohexyl-3-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]propanamide
CID 109425898
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425491

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]butanoate (CID 109426410) is ethyl 4-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]butanoate is CCOC(=O)CCCN/C(=N\C)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]butanoate?
The InChIKey is LCGGGHCLEVVERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-3-24-18(23)10-7-13-21-19(20-2)22-14-11-17(12-15-22)25-16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-15H2,1-2H3,(H,20,21).
What are the key properties of ethyl 4-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]butanoate?
ethyl 4-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]butanoate has a molecular weight of 347.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]butanoate is sourced from PubChem (CID 109426410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).