N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide

C26H25FN2O2 — CID 71958009

IUPACN-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide
SMILESCCNC(=O)Cc1ccc(N(Cc2cccc(F)c2)C(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C26H25FN2O2/c1-2-28-25(30)18-21-11-14-24(15-12-21)29(19-22-9-6-10-23(27)17-22)26(31)16-13-20-7-4-3-5-8-20/h3-17H,2,18-19H2,1H3,(H,28,30)
InChIKeyAQNDQPCWTIKPGL-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.75
Rot. Bonds8

About N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide

N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide (PubChem CID 71958009) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide
PubChem CID71958009
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC NameN-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide
SMILESCCNC(=O)Cc1ccc(N(Cc2cccc(F)c2)C(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C26H25FN2O2/c1-2-28-25(30)18-21-11-14-24(15-12-21)29(19-22-9-6-10-23(27)17-22)26(31)16-13-20-7-4-3-5-8-20/h3-17H,2,18-19H2,1H3,(H,28,30)
InChIKeyAQNDQPCWTIKPGL-UHFFFAOYSA-N
XLogP4.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
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-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46046272
(E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46046274
(E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 46052629
N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 71957999
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 71957751
(E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46052734
N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 71957937
N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 46045890
N-benzyl-N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 71957748
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 42859511
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46056872
N-[(3-fluorophenyl)methyl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]propanamide
CID 46045881

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide (CID 71958009) is N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide is CCNC(=O)Cc1ccc(N(Cc2cccc(F)c2)C(=O)C=Cc2ccccc2)cc1.
What is the InChIKey of N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide?
The InChIKey is AQNDQPCWTIKPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O2/c1-2-28-25(30)18-21-11-14-24(15-12-21)29(19-22-9-6-10-23(27)17-22)26(31)16-13-20-7-4-3-5-8-20/h3-17H,2,18-19H2,1H3,(H,28,30).
What are the key properties of N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide?
N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide has a molecular weight of 416.50 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 71958009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).