ethyl 4-[[N'-[2-(4-fluorophenyl)-2-methoxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate

C18H27FN4O3 — CID 111757582

IUPACethyl 4-[[N'-[2-(4-fluorophenyl)-2-methoxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(OC)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H27FN4O3/c1-3-26-18(24)23-10-8-15(9-11-23)22-17(20)21-12-16(25-2)13-4-6-14(19)7-5-13/h4-7,15-16H,3,8-12H2,1-2H3,(H3,20,21,22)
InChIKeyNABGFOYQJJEMBQ-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.04
Rot. Bonds6

About ethyl 4-[[N'-[2-(4-fluorophenyl)-2-methoxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(4-fluorophenyl)-2-methoxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111757582) has the molecular formula C18H27FN4O3 and a molecular weight of 366.44 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(4-fluorophenyl)-2-methoxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(4-fluorophenyl)-2-methoxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111757582
Molecular FormulaC18H27FN4O3
Molecular Weight366.44 g/mol
Exact Mass366.21
IUPAC Nameethyl 4-[[N'-[2-(4-fluorophenyl)-2-methoxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(OC)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H27FN4O3/c1-3-26-18(24)23-10-8-15(9-11-23)22-17(20)21-12-16(25-2)13-4-6-14(19)7-5-13/h4-7,15-16H,3,8-12H2,1-2H3,(H3,20,21,22)
InChIKeyNABGFOYQJJEMBQ-UHFFFAOYSA-N
XLogP2.04
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.04
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 4-[[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025544
ethyl 4-[[N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111029355
ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111090312
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111029513
ethyl 4-[[N'-[(2,5-difluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111800979
ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111055369
ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111814089
N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111498006
ethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111820702
ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111801062
ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044997

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(4-fluorophenyl)-2-methoxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(4-fluorophenyl)-2-methoxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111757582) is ethyl 4-[[N'-[2-(4-fluorophenyl)-2-methoxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(4-fluorophenyl)-2-methoxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(4-fluorophenyl)-2-methoxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CC(OC)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(4-fluorophenyl)-2-methoxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is NABGFOYQJJEMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O3/c1-3-26-18(24)23-10-8-15(9-11-23)22-17(20)21-12-16(25-2)13-4-6-14(19)7-5-13/h4-7,15-16H,3,8-12H2,1-2H3,(H3,20,21,22).
What are the key properties of ethyl 4-[[N'-[2-(4-fluorophenyl)-2-methoxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(4-fluorophenyl)-2-methoxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(4-fluorophenyl)-2-methoxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111757582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).