(E)-N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide

C22H27FN2O3 — CID 110302847

IUPAC(E)-N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide
SMILESCOc1ccc(C(CNC(=O)/C(C)=C/c2ccccc2F)N(C)C)cc1OC
InChIInChI=1S/C22H27FN2O3/c1-15(12-16-8-6-7-9-18(16)23)22(26)24-14-19(25(2)3)17-10-11-20(27-4)21(13-17)28-5/h6-13,19H,14H2,1-5H3,(H,24,26)/b15-12+
InChIKeyWJCFISQIDUPKSZ-NTCAYCPXSA-N
MW386.47 g/mol
LogP3.67
Rot. Bonds8

About (E)-N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide

(E)-N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide (PubChem CID 110302847) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is (E)-N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide
PubChem CID110302847
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name(E)-N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide
SMILESCOc1ccc(C(CNC(=O)/C(C)=C/c2ccccc2F)N(C)C)cc1OC
InChIInChI=1S/C22H27FN2O3/c1-15(12-16-8-6-7-9-18(16)23)22(26)24-14-19(25(2)3)17-10-11-20(27-4)21(13-17)28-5/h6-13,19H,14H2,1-5H3,(H,24,26)/b15-12+
InChIKeyWJCFISQIDUPKSZ-NTCAYCPXSA-N
XLogP3.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-phenylprop-2-enamide
CID 110302846
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide
CID 110298659
2-chloro-N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-6-fluorobenzamide
CID 45001704
N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 2998274
(E)-3-(2-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-2-methylprop-2-enamide
CID 110298647
N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-phenoxypropanamide
CID 112504169
4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116910493
N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-4-(4-methylphenyl)butanamide
CID 110302842
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 90613273
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111126649
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dimethoxybenzamide
CID 3564631
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dimethoxybenzamide
CID 2129227

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide?
The IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide (CID 110302847) is (E)-N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide is COc1ccc(C(CNC(=O)/C(C)=C/c2ccccc2F)N(C)C)cc1OC.
What is the InChIKey of (E)-N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide?
The InChIKey is WJCFISQIDUPKSZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-15(12-16-8-6-7-9-18(16)23)22(26)24-14-19(25(2)3)17-10-11-20(27-4)21(13-17)28-5/h6-13,19H,14H2,1-5H3,(H,24,26)/b15-12+.
What are the key properties of (E)-N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide?
(E)-N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide has a molecular weight of 386.47 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide is sourced from PubChem (CID 110302847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).