4-fluoro-N'-[[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methoxy]benzenecarboximidamide

C20H21F2N3O — CID 143331168

IUPAC4-fluoro-N'-[[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methoxy]benzenecarboximidamide
SMILESN/C(=N\OCC1=CCCN(Cc2ccc(F)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C20H21F2N3O/c21-18-7-3-15(4-8-18)12-25-11-1-2-16(13-25)14-26-24-20(23)17-5-9-19(22)10-6-17/h2-10H,1,11-14H2,(H2,23,24)
InChIKeyUBUSZFZCBWCILW-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.43
Rot. Bonds6

About 4-fluoro-N'-[[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methoxy]benzenecarboximidamide

4-fluoro-N'-[[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methoxy]benzenecarboximidamide (PubChem CID 143331168) has the molecular formula C20H21F2N3O and a molecular weight of 357.40 g/mol. Its IUPAC name is 4-fluoro-N'-[[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-fluoro-N'-[[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methoxy]benzenecarboximidamide
PubChem CID143331168
Molecular FormulaC20H21F2N3O
Molecular Weight357.40 g/mol
Exact Mass357.17
IUPAC Name4-fluoro-N'-[[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methoxy]benzenecarboximidamide
SMILESN/C(=N\OCC1=CCCN(Cc2ccc(F)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C20H21F2N3O/c21-18-7-3-15(4-8-18)12-25-11-1-2-16(13-25)14-26-24-20(23)17-5-9-19(22)10-6-17/h2-10H,1,11-14H2,(H2,23,24)
InChIKeyUBUSZFZCBWCILW-UHFFFAOYSA-N
XLogP3.43
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-Benzyl-3-(3-fluorophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene
CID 162643096
8-Benzyl-3-(4-fluorophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene
CID 162674490
N'-[(2-fluorophenyl)methoxy]-2-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 75939506
CID 54521282
CID 54521282
N'-(3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzenecarboximidamide;hydrochloride
CID 87476901
CID 160204267
CID 160204267
3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
CID 165399365
4-[[benzyl(methyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 24706299
3-Fluoro-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 28802600
3-[[(3-fluorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 43211998
4-[[(3-fluorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 43212000
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 43212001

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N'-[[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methoxy]benzenecarboximidamide?
The IUPAC name of 4-fluoro-N'-[[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methoxy]benzenecarboximidamide (CID 143331168) is 4-fluoro-N'-[[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methoxy]benzenecarboximidamide.
What is the SMILES notation for 4-fluoro-N'-[[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methoxy]benzenecarboximidamide?
The canonical SMILES for 4-fluoro-N'-[[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methoxy]benzenecarboximidamide is N/C(=N\OCC1=CCCN(Cc2ccc(F)cc2)C1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N'-[[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methoxy]benzenecarboximidamide?
The InChIKey is UBUSZFZCBWCILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O/c21-18-7-3-15(4-8-18)12-25-11-1-2-16(13-25)14-26-24-20(23)17-5-9-19(22)10-6-17/h2-10H,1,11-14H2,(H2,23,24).
What are the key properties of 4-fluoro-N'-[[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methoxy]benzenecarboximidamide?
4-fluoro-N'-[[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methoxy]benzenecarboximidamide has a molecular weight of 357.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N'-[[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 143331168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).