N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide

C32H28N2O4 — CID 71957930

IUPACN-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide
SMILESO=C(Cc1cccc(N(Cc2ccccc2)C(=O)C=Cc2ccccc2)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C32H28N2O4/c35-31(33-21-27-14-16-29-30(19-27)38-23-37-29)20-26-12-7-13-28(18-26)34(22-25-10-5-2-6-11-25)32(36)17-15-24-8-3-1-4-9-24/h1-19H,20-23H2,(H,33,35)
InChIKeyMHPKBJDHZFJNAE-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.52
Rot. Bonds9

About N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide

N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide (PubChem CID 71957930) has the molecular formula C32H28N2O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide
PubChem CID71957930
Molecular FormulaC32H28N2O4
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC NameN-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide
SMILESO=C(Cc1cccc(N(Cc2ccccc2)C(=O)C=Cc2ccccc2)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C32H28N2O4/c35-31(33-21-27-14-16-29-30(19-27)38-23-37-29)20-26-12-7-13-28(18-26)34(22-25-10-5-2-6-11-25)32(36)17-15-24-8-3-1-4-9-24/h1-19H,20-23H2,(H,33,35)
InChIKeyMHPKBJDHZFJNAE-UHFFFAOYSA-N
XLogP5.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 71957937
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide
CID 46056381
N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9314637
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-benzylanilino)acetamide
CID 108998861
(E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46046274
N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 71957999
(E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46056572
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46056872
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
CID 9401471
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9035778
N-benzyl-N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 71957748
2-[acetyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161193

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide?
The IUPAC name of N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide (CID 71957930) is N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide.
What is the SMILES notation for N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide?
The canonical SMILES for N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide is O=C(Cc1cccc(N(Cc2ccccc2)C(=O)C=Cc2ccccc2)c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide?
The InChIKey is MHPKBJDHZFJNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O4/c35-31(33-21-27-14-16-29-30(19-27)38-23-37-29)20-26-12-7-13-28(18-26)34(22-25-10-5-2-6-11-25)32(36)17-15-24-8-3-1-4-9-24/h1-19H,20-23H2,(H,33,35).
What are the key properties of N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide?
N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide has a molecular weight of 504.59 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide is sourced from PubChem (CID 71957930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).