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

C31H28N2O2 — CID 46056577

IUPAC(E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
SMILESCc1cccc(NC(=O)Cc2cccc(N(Cc3ccccc3)C(=O)/C=C/c3ccccc3)c2)c1
InChIInChI=1S/C31H28N2O2/c1-24-10-8-16-28(20-24)32-30(34)22-27-15-9-17-29(21-27)33(23-26-13-6-3-7-14-26)31(35)19-18-25-11-4-2-5-12-25/h2-21H,22-23H2,1H3,(H,32,34)/b19-18+
InChIKeyLNNDJOZAVSCEGD-VHEBQXMUSA-N
MW460.58 g/mol
LogP6.42
Rot. Bonds8

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

(E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide (PubChem CID 46056577) has the molecular formula C31H28N2O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
PubChem CID46056577
Molecular FormulaC31H28N2O2
Molecular Weight460.58 g/mol
Exact Mass460.22
IUPAC Name(E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
SMILESCc1cccc(NC(=O)Cc2cccc(N(Cc3ccccc3)C(=O)/C=C/c3ccccc3)c2)c1
InChIInChI=1S/C31H28N2O2/c1-24-10-8-16-28(20-24)32-30(34)22-27-15-9-17-29(21-27)33(23-26-13-6-3-7-14-26)31(35)19-18-25-11-4-2-5-12-25/h2-21H,22-23H2,1H3,(H,32,34)/b19-18+
InChIKeyLNNDJOZAVSCEGD-VHEBQXMUSA-N
XLogP6.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 56.42
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-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46056572
N-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 71957911
N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 42859460
N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 71957937
N-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 46056722
(E)-N-benzyl-N-[3-[2-[methyl(propyl)amino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 42859330
2-(3-methylphenyl)-N-phenylacetamide
CID 6470005
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46056872
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 71957751
N-benzyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 46046062
N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]cyclopentanecarboxamide
CID 42859607
N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide
CID 71957930

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide (CID 46056577) is (E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide is Cc1cccc(NC(=O)Cc2cccc(N(Cc3ccccc3)C(=O)/C=C/c3ccccc3)c2)c1.
What is the InChIKey of (E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?
The InChIKey is LNNDJOZAVSCEGD-VHEBQXMUSA-N. The full InChI is InChI=1S/C31H28N2O2/c1-24-10-8-16-28(20-24)32-30(34)22-27-15-9-17-29(21-27)33(23-26-13-6-3-7-14-26)31(35)19-18-25-11-4-2-5-12-25/h2-21H,22-23H2,1H3,(H,32,34)/b19-18+.
What are the key properties of (E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?
(E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 460.58 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 46056577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).