ethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate

C19H29FN4O3 — CID 111163176

IUPACethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCCCOc2ccc(F)cc2)CC1
InChIInChI=1S/C19H29FN4O3/c1-3-26-19(25)24-13-11-23(12-14-24)18(21-2)22-10-4-5-15-27-17-8-6-16(20)7-9-17/h6-9H,3-5,10-15H2,1-2H3,(H,21,22)
InChIKeyXQQHUBRYKFVHJH-UHFFFAOYSA-N
MW380.46 g/mol
LogP2.33
Rot. Bonds7

About ethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163176) has the molecular formula C19H29FN4O3 and a molecular weight of 380.46 g/mol. Its IUPAC name is ethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
PubChem CID111163176
Molecular FormulaC19H29FN4O3
Molecular Weight380.46 g/mol
Exact Mass380.22
IUPAC Nameethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCCCOc2ccc(F)cc2)CC1
InChIInChI=1S/C19H29FN4O3/c1-3-26-19(25)24-13-11-23(12-14-24)18(21-2)22-10-4-5-15-27-17-8-6-16(20)7-9-17/h6-9H,3-5,10-15H2,1-2H3,(H,21,22)
InChIKeyXQQHUBRYKFVHJH-UHFFFAOYSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.33
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 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155159
4-ethoxy-N-[4-(4-fluorophenoxy)butyl]-N'-methylpiperidine-1-carboximidamide
CID 111958249
ethyl 4-[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162981
ethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164189
N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166886
ethyl 4-[3-(4-fluorophenoxy)propyl]piperazine-1-carboxylate
CID 10710086
ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993602
ethyl 4-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163796
ethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164025
N-[3-(4-fluorophenoxy)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220277
ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155884
ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163846

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (CID 111163176) is ethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCCCCOc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The InChIKey is XQQHUBRYKFVHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O3/c1-3-26-19(25)24-13-11-23(12-14-24)18(21-2)22-10-4-5-15-27-17-8-6-16(20)7-9-17/h6-9H,3-5,10-15H2,1-2H3,(H,21,22).
What are the key properties of ethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 380.46 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).