(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide

C22H27FN2O2 — CID 60559301

IUPAC(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1/C=C/C(=O)N(CCN(C)C)Cc1ccc(F)cc1
InChIInChI=1S/C22H27FN2O2/c1-17-5-11-21(27-4)19(15-17)8-12-22(26)25(14-13-24(2)3)16-18-6-9-20(23)10-7-18/h5-12,15H,13-14,16H2,1-4H3/b12-8+
InChIKeyOTBXVDLKTQWCNG-XYOKQWHBSA-N
MW370.47 g/mol
LogP3.75
Rot. Bonds8

About (E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide

(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 60559301) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is (E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
PubChem CID60559301
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1/C=C/C(=O)N(CCN(C)C)Cc1ccc(F)cc1
InChIInChI=1S/C22H27FN2O2/c1-17-5-11-21(27-4)19(15-17)8-12-22(26)25(14-13-24(2)3)16-18-6-9-20(23)10-7-18/h5-12,15H,13-14,16H2,1-4H3/b12-8+
InChIKeyOTBXVDLKTQWCNG-XYOKQWHBSA-N
XLogP3.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 60559458
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7958598
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012752
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide
CID 26444172
(E)-N-benzyl-N-(2-hydroxyethyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 78854558
(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 18198226
2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930560
3-(2,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylprop-2-enamide
CID 55918463
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375450
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide (CID 60559301) is (E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide is COc1ccc(C)cc1/C=C/C(=O)N(CCN(C)C)Cc1ccc(F)cc1.
What is the InChIKey of (E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
The InChIKey is OTBXVDLKTQWCNG-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-17-5-11-21(27-4)19(15-17)8-12-22(26)25(14-13-24(2)3)16-18-6-9-20(23)10-7-18/h5-12,15H,13-14,16H2,1-4H3/b12-8+.
What are the key properties of (E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 370.47 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 60559301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).