ethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate

C18H25FN4O3 — CID 110993801

IUPACethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C18H25FN4O3/c1-3-26-17(25)13-5-4-10-23(12-13)18(20-2)21-11-16(24)22-15-8-6-14(19)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,20,21)(H,22,24)
InChIKeyCBGLFBKBLAZFNC-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.61
Rot. Bonds5

About ethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate (PubChem CID 110993801) has the molecular formula C18H25FN4O3 and a molecular weight of 364.42 g/mol. Its IUPAC name is ethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
PubChem CID110993801
Molecular FormulaC18H25FN4O3
Molecular Weight364.42 g/mol
Exact Mass364.19
IUPAC Nameethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C18H25FN4O3/c1-3-26-17(25)13-5-4-10-23(12-13)18(20-2)21-11-16(24)22-15-8-6-14(19)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,20,21)(H,22,24)
InChIKeyCBGLFBKBLAZFNC-UHFFFAOYSA-N
XLogP1.61
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.61
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'}

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Related Compounds

ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993602
ethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993101
ethyl 1-[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994834
N-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111736738
ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994023
ethyl 1-[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993238
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-3-carboxylate
CID 51163987
ethyl 1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995112
ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993807
ethyl 1-[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993757
ethyl 1-[N'-methyl-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993084
ethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994481

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate (CID 110993801) is ethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C(=N/C)NCC(=O)Nc2ccc(F)cc2)C1.
What is the InChIKey of ethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The InChIKey is CBGLFBKBLAZFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O3/c1-3-26-17(25)13-5-4-10-23(12-13)18(20-2)21-11-16(24)22-15-8-6-14(19)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,20,21)(H,22,24).
What are the key properties of ethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110993801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).