N'-[1-(4-fluorophenyl)ethyl]-N-methoxy-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enimidamide

C23H25FN4O2 — CID 74401540

IUPACN'-[1-(4-fluorophenyl)ethyl]-N-methoxy-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enimidamide
SMILESCON/C(C=Cc1ccc(-n2cnc(C)c2)c(OC)c1)=N\C(C)c1ccc(F)cc1
InChIInChI=1S/C23H25FN4O2/c1-16-14-28(15-25-16)21-11-5-18(13-22(21)29-3)6-12-23(27-30-4)26-17(2)19-7-9-20(24)10-8-19/h5-15,17H,1-4H3,(H,26,27)
InChIKeyYBHXGEDUTMIKAN-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.65
Rot. Bonds7

About N'-[1-(4-fluorophenyl)ethyl]-N-methoxy-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enimidamide

N'-[1-(4-fluorophenyl)ethyl]-N-methoxy-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enimidamide (PubChem CID 74401540) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is N'-[1-(4-fluorophenyl)ethyl]-N-methoxy-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enimidamide.

Molecular Properties

Compound NameN'-[1-(4-fluorophenyl)ethyl]-N-methoxy-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enimidamide
PubChem CID74401540
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC NameN'-[1-(4-fluorophenyl)ethyl]-N-methoxy-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enimidamide
SMILESCON/C(C=Cc1ccc(-n2cnc(C)c2)c(OC)c1)=N\C(C)c1ccc(F)cc1
InChIInChI=1S/C23H25FN4O2/c1-16-14-28(15-25-16)21-11-5-18(13-22(21)29-3)6-12-23(27-30-4)26-17(2)19-7-9-20(24)10-8-19/h5-15,17H,1-4H3,(H,26,27)
InChIKeyYBHXGEDUTMIKAN-UHFFFAOYSA-N
XLogP4.65
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.65
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
methyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate
CID 86615141
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960853
2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
CID 91298223
(4Z)-2-amino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1H-imidazol-5-one;1-fluoro-4-propan-2-ylbenzene
CID 143785589
(E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 143143651
(2Z)-4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one
CID 16738989
4-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one
CID 69008039
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]urea
CID 24855696
N-[3-(4-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 67067349

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-fluorophenyl)ethyl]-N-methoxy-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enimidamide?
The IUPAC name of N'-[1-(4-fluorophenyl)ethyl]-N-methoxy-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enimidamide (CID 74401540) is N'-[1-(4-fluorophenyl)ethyl]-N-methoxy-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enimidamide.
What is the SMILES notation for N'-[1-(4-fluorophenyl)ethyl]-N-methoxy-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enimidamide?
The canonical SMILES for N'-[1-(4-fluorophenyl)ethyl]-N-methoxy-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enimidamide is CON/C(C=Cc1ccc(-n2cnc(C)c2)c(OC)c1)=N\C(C)c1ccc(F)cc1.
What is the InChIKey of N'-[1-(4-fluorophenyl)ethyl]-N-methoxy-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enimidamide?
The InChIKey is YBHXGEDUTMIKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-16-14-28(15-25-16)21-11-5-18(13-22(21)29-3)6-12-23(27-30-4)26-17(2)19-7-9-20(24)10-8-19/h5-15,17H,1-4H3,(H,26,27).
What are the key properties of N'-[1-(4-fluorophenyl)ethyl]-N-methoxy-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enimidamide?
N'-[1-(4-fluorophenyl)ethyl]-N-methoxy-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enimidamide has a molecular weight of 408.48 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-fluorophenyl)ethyl]-N-methoxy-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enimidamide is sourced from PubChem (CID 74401540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).