4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide

C20H28FN5O — CID 111958813

IUPAC4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide
SMILESCCOC1CCN(/C(=N\C)NCc2ccc(-n3ccnc3C)c(F)c2)CC1
InChIInChI=1S/C20H28FN5O/c1-4-27-17-7-10-25(11-8-17)20(22-3)24-14-16-5-6-19(18(21)13-16)26-12-9-23-15(26)2/h5-6,9,12-13,17H,4,7-8,10-11,14H2,1-3H3,(H,22,24)
InChIKeyNINMDHLPAURLLQ-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.90
Rot. Bonds5

About 4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide

4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide (PubChem CID 111958813) has the molecular formula C20H28FN5O and a molecular weight of 373.48 g/mol. Its IUPAC name is 4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound Name4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide
PubChem CID111958813
Molecular FormulaC20H28FN5O
Molecular Weight373.48 g/mol
Exact Mass373.23
IUPAC Name4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide
SMILESCCOC1CCN(/C(=N\C)NCc2ccc(-n3ccnc3C)c(F)c2)CC1
InChIInChI=1S/C20H28FN5O/c1-4-27-17-7-10-25(11-8-17)20(22-3)24-14-16-5-6-19(18(21)13-16)26-12-9-23-15(26)2/h5-6,9,12-13,17H,4,7-8,10-11,14H2,1-3H3,(H,22,24)
InChIKeyNINMDHLPAURLLQ-UHFFFAOYSA-N
XLogP2.90
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
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-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164001
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739506
4-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958268
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489538
1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111944435
4-ethoxy-N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]piperidine-1-carboximidamide
CID 111960271
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclopropanamine
CID 43282179
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183053
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-hydroxypiperidine-1-carboxamide
CID 47768178
4-ethoxy-N-[(6-methoxynaphthalen-2-yl)methyl]-N'-methylpiperidine-1-carboximidamide
CID 111960731
1-(1,1-dioxothiolan-3-yl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111142407
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387356

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide?
The IUPAC name of 4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide (CID 111958813) is 4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide.
What is the SMILES notation for 4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide?
The canonical SMILES for 4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide is CCOC1CCN(/C(=N\C)NCc2ccc(-n3ccnc3C)c(F)c2)CC1.
What is the InChIKey of 4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide?
The InChIKey is NINMDHLPAURLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O/c1-4-27-17-7-10-25(11-8-17)20(22-3)24-14-16-5-6-19(18(21)13-16)26-12-9-23-15(26)2/h5-6,9,12-13,17H,4,7-8,10-11,14H2,1-3H3,(H,22,24).
What are the key properties of 4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide?
4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide has a molecular weight of 373.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 111958813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).