(E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide

C31H28N2O3 — CID 46056572

IUPAC(E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
SMILESCOc1ccc(NC(=O)Cc2cccc(N(Cc3ccccc3)C(=O)/C=C/c3ccccc3)c2)cc1
InChIInChI=1S/C31H28N2O3/c1-36-29-18-16-27(17-19-29)32-30(34)22-26-13-8-14-28(21-26)33(23-25-11-6-3-7-12-25)31(35)20-15-24-9-4-2-5-10-24/h2-21H,22-23H2,1H3,(H,32,34)/b20-15+
InChIKeyFJVWHVSGUJDHGA-HMMYKYKNSA-N
MW476.58 g/mol
LogP6.12
Rot. Bonds9

About (E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide

(E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide (PubChem CID 46056572) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is (E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
PubChem CID46056572
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name(E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
SMILESCOc1ccc(NC(=O)Cc2cccc(N(Cc3ccccc3)C(=O)/C=C/c3ccccc3)c2)cc1
InChIInChI=1S/C31H28N2O3/c1-36-29-18-16-27(17-19-29)32-30(34)22-26-13-8-14-28(21-26)33(23-25-11-6-3-7-12-25)31(35)20-15-24-9-4-2-5-10-24/h2-21H,22-23H2,1H3,(H,32,34)/b20-15+
InChIKeyFJVWHVSGUJDHGA-HMMYKYKNSA-N
XLogP6.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.12
H-Bond Donors ≤ 51
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-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46056577
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 42859511
N-benzyl-4-cyano-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]benzamide
CID 46056715
N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-2-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 46057086
N-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 71957911
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46056872
N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 71957937
(E)-N-benzyl-N-[3-[2-[methyl(propyl)amino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 42859330
N-benzyl-N-[4-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]propanamide
CID 46045773
N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide
CID 71957930
N-[4-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]propanamide
CID 46045989
2-(3-methoxyphenyl)-N-phenylacetamide
CID 2598681

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide (CID 46056572) is (E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide is COc1ccc(NC(=O)Cc2cccc(N(Cc3ccccc3)C(=O)/C=C/c3ccccc3)c2)cc1.
What is the InChIKey of (E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?
The InChIKey is FJVWHVSGUJDHGA-HMMYKYKNSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-36-29-18-16-27(17-19-29)32-30(34)22-26-13-8-14-28(21-26)33(23-25-11-6-3-7-12-25)31(35)20-15-24-9-4-2-5-10-24/h2-21H,22-23H2,1H3,(H,32,34)/b20-15+.
What are the key properties of (E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?
(E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 476.58 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 46056572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).