N-cyano-N'-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylphenyl)ethanimidamide

C18H18FN3 — CID 11500314

IUPACN-cyano-N'-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylphenyl)ethanimidamide
SMILESCc1ccccc1C/C(=N/[C@H](C)c1ccc(F)cc1)NC#N
InChIInChI=1S/C18H18FN3/c1-13-5-3-4-6-16(13)11-18(21-12-20)22-14(2)15-7-9-17(19)10-8-15/h3-10,14H,11H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyFQNSIAPMUFDIPB-CQSZACIVSA-N
MW295.36 g/mol
LogP3.91
Rot. Bonds4

About N-cyano-N'-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylphenyl)ethanimidamide

N-cyano-N'-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylphenyl)ethanimidamide (PubChem CID 11500314) has the molecular formula C18H18FN3 and a molecular weight of 295.36 g/mol. Its IUPAC name is N-cyano-N'-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylphenyl)ethanimidamide.

Molecular Properties

Compound NameN-cyano-N'-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylphenyl)ethanimidamide
PubChem CID11500314
Molecular FormulaC18H18FN3
Molecular Weight295.36 g/mol
Exact Mass295.15
IUPAC NameN-cyano-N'-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylphenyl)ethanimidamide
SMILESCc1ccccc1C/C(=N/[C@H](C)c1ccc(F)cc1)NC#N
InChIInChI=1S/C18H18FN3/c1-13-5-3-4-6-16(13)11-18(21-12-20)22-14(2)15-7-9-17(19)10-8-15/h3-10,14H,11H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyFQNSIAPMUFDIPB-CQSZACIVSA-N
XLogP3.91
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-benzhydrylethanimidamide;hydrobromide
CID 50899558
8-Fluoro-3-phenyl-3,4-dihydro-isoquinolin-1-ylamine
CID 9873870
(E)-3-phenyl-N'-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide
CID 9901060
(E)-N'-benzyl-3-(4-fluorophenyl)prop-2-enimidamide
CID 9921317
8-Fluoro-3-(4-fluoro-phenyl)-3,4-dihydro-isoquinolin-1-ylamine
CID 10445220
(4R,5S)-2-[(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44388935
(4R,5S)-2-[2-(2-methylphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44389013
N'-benzyl-3-phenylpropanimidamide
CID 44374420
6-Fluoro-3-(4-fluoro-phenyl)-3,4-dihydro-isoquinolin-1-ylamine
CID 18785788
3-(4-Fluoro-phenyl)-3,4-dihydro-isoquinolin-1-ylamine
CID 18785851
5-Fluoro-3-(4-fluoro-phenyl)-3,4-dihydro-isoquinolin-1-ylamine
CID 18785905
3-(3-Fluoro-phenyl)-3,4-dihydro-isoquinolin-1-ylamine
CID 18785936

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylphenyl)ethanimidamide?
The IUPAC name of N-cyano-N'-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylphenyl)ethanimidamide (CID 11500314) is N-cyano-N'-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylphenyl)ethanimidamide.
What is the SMILES notation for N-cyano-N'-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylphenyl)ethanimidamide?
The canonical SMILES for N-cyano-N'-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylphenyl)ethanimidamide is Cc1ccccc1C/C(=N/[C@H](C)c1ccc(F)cc1)NC#N.
What is the InChIKey of N-cyano-N'-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylphenyl)ethanimidamide?
The InChIKey is FQNSIAPMUFDIPB-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18FN3/c1-13-5-3-4-6-16(13)11-18(21-12-20)22-14(2)15-7-9-17(19)10-8-15/h3-10,14H,11H2,1-2H3,(H,21,22)/t14-/m1/s1.
What are the key properties of N-cyano-N'-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylphenyl)ethanimidamide?
N-cyano-N'-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylphenyl)ethanimidamide has a molecular weight of 295.36 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylphenyl)ethanimidamide is sourced from PubChem (CID 11500314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).