3-(dimethylamino)-1-[4-(4-fluorophenoxy)phenyl]prop-2-en-1-one;methanimidamide

C18H20FN3O2 — CID 91391919

IUPAC3-(dimethylamino)-1-[4-(4-fluorophenoxy)phenyl]prop-2-en-1-one;methanimidamide
SMILESCN(C)C=CC(=O)c1ccc(Oc2ccc(F)cc2)cc1.[H]/N=C/N
InChIInChI=1S/C17H16FNO2.CH4N2/c1-19(2)12-11-17(20)13-3-7-15(8-4-13)21-16-9-5-14(18)6-10-16;2-1-3/h3-12H,1-2H3;1H,(H3,2,3)
InChIKeyYWNHCKQMHUHVAC-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.43
Rot. Bonds5

About 3-(dimethylamino)-1-[4-(4-fluorophenoxy)phenyl]prop-2-en-1-one;methanimidamide

3-(dimethylamino)-1-[4-(4-fluorophenoxy)phenyl]prop-2-en-1-one;methanimidamide (PubChem CID 91391919) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-(dimethylamino)-1-[4-(4-fluorophenoxy)phenyl]prop-2-en-1-one;methanimidamide.

Molecular Properties

Compound Name3-(dimethylamino)-1-[4-(4-fluorophenoxy)phenyl]prop-2-en-1-one;methanimidamide
PubChem CID91391919
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name3-(dimethylamino)-1-[4-(4-fluorophenoxy)phenyl]prop-2-en-1-one;methanimidamide
SMILESCN(C)C=CC(=O)c1ccc(Oc2ccc(F)cc2)cc1.[H]/N=C/N
InChIInChI=1S/C17H16FNO2.CH4N2/c1-19(2)12-11-17(20)13-3-7-15(8-4-13)21-16-9-5-14(18)6-10-16;2-1-3/h3-12H,1-2H3;1H,(H3,2,3)
InChIKeyYWNHCKQMHUHVAC-UHFFFAOYSA-N
XLogP3.43
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(dimethylamino)-1-[4-[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one
CID 71482427
4-(4-fluorophenoxy)benzamide
CID 22142233
3-(dimethylamino)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 66935305
3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 714531
(E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 63706116
1-(4-fluorophenyl)-2-iminoethanone
CID 57035485
2-chloro-6-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]benzonitrile
CID 5369169
3-(dimethylamino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 737448
4-(4-fluorophenoxy)benzoate
CID 7009390
(Z)-3-(dimethylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 19616589
N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]formamide
CID 173199056
4-(4-fluorophenoxy)-N-methyl-N-phenylbenzamide
CID 25491019

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-[4-(4-fluorophenoxy)phenyl]prop-2-en-1-one;methanimidamide?
The IUPAC name of 3-(dimethylamino)-1-[4-(4-fluorophenoxy)phenyl]prop-2-en-1-one;methanimidamide (CID 91391919) is 3-(dimethylamino)-1-[4-(4-fluorophenoxy)phenyl]prop-2-en-1-one;methanimidamide.
What is the SMILES notation for 3-(dimethylamino)-1-[4-(4-fluorophenoxy)phenyl]prop-2-en-1-one;methanimidamide?
The canonical SMILES for 3-(dimethylamino)-1-[4-(4-fluorophenoxy)phenyl]prop-2-en-1-one;methanimidamide is CN(C)C=CC(=O)c1ccc(Oc2ccc(F)cc2)cc1.[H]/N=C/N.
What is the InChIKey of 3-(dimethylamino)-1-[4-(4-fluorophenoxy)phenyl]prop-2-en-1-one;methanimidamide?
The InChIKey is YWNHCKQMHUHVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2.CH4N2/c1-19(2)12-11-17(20)13-3-7-15(8-4-13)21-16-9-5-14(18)6-10-16;2-1-3/h3-12H,1-2H3;1H,(H3,2,3).
What are the key properties of 3-(dimethylamino)-1-[4-(4-fluorophenoxy)phenyl]prop-2-en-1-one;methanimidamide?
3-(dimethylamino)-1-[4-(4-fluorophenoxy)phenyl]prop-2-en-1-one;methanimidamide has a molecular weight of 329.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-[4-(4-fluorophenoxy)phenyl]prop-2-en-1-one;methanimidamide is sourced from PubChem (CID 91391919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).