ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate

C20H27FN6O2 — CID 111164001

IUPACethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N\C)NCc2ccc(-n3ccnc3C)c(F)c2)CC1
InChIInChI=1S/C20H27FN6O2/c1-4-29-20(28)26-11-9-25(10-12-26)19(22-3)24-14-16-5-6-18(17(21)13-16)27-8-7-23-15(27)2/h5-8,13H,4,9-12,14H2,1-3H3,(H,22,24)
InChIKeyGTRRHVFGDDQIQP-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.17
Rot. Bonds4

About ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (PubChem CID 111164001) has the molecular formula C20H27FN6O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
PubChem CID111164001
Molecular FormulaC20H27FN6O2
Molecular Weight402.47 g/mol
Exact Mass402.22
IUPAC Nameethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N\C)NCc2ccc(-n3ccnc3C)c(F)c2)CC1
InChIInChI=1S/C20H27FN6O2/c1-4-29-20(28)26-11-9-25(10-12-26)19(22-3)24-14-16-5-6-18(17(21)13-16)27-8-7-23-15(27)2/h5-8,13H,4,9-12,14H2,1-3H3,(H,22,24)
InChIKeyGTRRHVFGDDQIQP-UHFFFAOYSA-N
XLogP2.17
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111958813
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739506
ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163002
ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163596
ethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164556
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489538
tert-butyl 3-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465820
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 47767998
1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119863331
1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111944435
1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119863330
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide
CID 47738765

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (CID 111164001) is ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N\C)NCc2ccc(-n3ccnc3C)c(F)c2)CC1.
What is the InChIKey of ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The InChIKey is GTRRHVFGDDQIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O2/c1-4-29-20(28)26-11-9-25(10-12-26)19(22-3)24-14-16-5-6-18(17(21)13-16)27-8-7-23-15(27)2/h5-8,13H,4,9-12,14H2,1-3H3,(H,22,24).
What are the key properties of ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111164001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).