(E)-N-[(2,4-dimethylphenyl)methyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide

C20H22FNO2 — CID 9228072

IUPAC(E)-N-[(2,4-dimethylphenyl)methyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)Cc2ccc(C)cc2C)cc1F
InChIInChI=1S/C20H22FNO2/c1-14-5-8-17(15(2)11-14)13-22(3)20(23)10-7-16-6-9-19(24-4)18(21)12-16/h5-12H,13H2,1-4H3/b10-7+
InChIKeyXJTDRVXNBLURPL-JXMROGBWSA-N
MW327.40 g/mol
LogP4.12
Rot. Bonds5

About (E)-N-[(2,4-dimethylphenyl)methyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide

(E)-N-[(2,4-dimethylphenyl)methyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide (PubChem CID 9228072) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is (E)-N-[(2,4-dimethylphenyl)methyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2,4-dimethylphenyl)methyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
PubChem CID9228072
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name(E)-N-[(2,4-dimethylphenyl)methyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)Cc2ccc(C)cc2C)cc1F
InChIInChI=1S/C20H22FNO2/c1-14-5-8-17(15(2)11-14)13-22(3)20(23)10-7-16-6-9-19(24-4)18(21)12-16/h5-12H,13H2,1-4H3/b10-7+
InChIKeyXJTDRVXNBLURPL-JXMROGBWSA-N
XLogP4.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide
CID 9228023
(E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide
CID 9227951
(E)-N-[(2,4-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 9417727
N-butan-2-yl-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 103597846
N-[(2,4-dimethylphenyl)methyl]-N-methylbut-2-enamide
CID 78911940
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7630650
3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide
CID 77109122
(E)-N-[(2-fluorophenyl)methyl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-methylprop-2-enamide
CID 9372821
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9426951
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7604763
(E)-3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxypropyl)-N-propan-2-ylprop-2-enamide
CID 61039442

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,4-dimethylphenyl)methyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(2,4-dimethylphenyl)methyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide (CID 9228072) is (E)-N-[(2,4-dimethylphenyl)methyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2,4-dimethylphenyl)methyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(2,4-dimethylphenyl)methyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide is COc1ccc(/C=C/C(=O)N(C)Cc2ccc(C)cc2C)cc1F.
What is the InChIKey of (E)-N-[(2,4-dimethylphenyl)methyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide?
The InChIKey is XJTDRVXNBLURPL-JXMROGBWSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-14-5-8-17(15(2)11-14)13-22(3)20(23)10-7-16-6-9-19(24-4)18(21)12-16/h5-12H,13H2,1-4H3/b10-7+.
What are the key properties of (E)-N-[(2,4-dimethylphenyl)methyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide?
(E)-N-[(2,4-dimethylphenyl)methyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide has a molecular weight of 327.40 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,4-dimethylphenyl)methyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 9228072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).