2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]-N-[(1S)-1-phenylethyl]benzamide

C31H28N2O3 — CID 25304573

IUPAC2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCOc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H28N2O3/c1-22(24-11-5-3-6-12-24)32-30(34)27-15-9-10-16-29(27)33-31(35)28(25-13-7-4-8-14-25)21-23-17-19-26(36-2)20-18-23/h3-22H,1-2H3,(H,32,34)(H,33,35)/b28-21+/t22-/m0/s1
InChIKeyMGMMUXKPEQDLRK-ZBEKHICHSA-N
MW476.58 g/mol
LogP6.37
Rot. Bonds8

About 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]-N-[(1S)-1-phenylethyl]benzamide

2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 25304573) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID25304573
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCOc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H28N2O3/c1-22(24-11-5-3-6-12-24)32-30(34)27-15-9-10-16-29(27)33-31(35)28(25-13-7-4-8-14-25)21-23-17-19-26(36-2)20-18-23/h3-22H,1-2H3,(H,32,34)(H,33,35)/b28-21+/t22-/m0/s1
InChIKeyMGMMUXKPEQDLRK-ZBEKHICHSA-N
XLogP6.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 28566628
ethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate
CID 1316307
N,N-diethyl-2-[[3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzamide
CID 71951855
N-(2-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 2912906
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(methylamino)benzamide
CID 81368855
(E)-N-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316041
(Z)-N-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316043
(E)-N-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1321615
(E)-3-(4-methoxyphenyl)-2-phenyl-N-[(1R)-1-phenylpropyl]prop-2-enamide
CID 94018955
2-[(4-methoxybenzoyl)amino]-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 55655999
(E)-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1321037
3-methoxy-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]naphthalene-2-carboxamide
CID 92674914

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]-N-[(1S)-1-phenylethyl]benzamide (CID 25304573) is 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]-N-[(1S)-1-phenylethyl]benzamide is COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is MGMMUXKPEQDLRK-ZBEKHICHSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-22(24-11-5-3-6-12-24)32-30(34)27-15-9-10-16-29(27)33-31(35)28(25-13-7-4-8-14-25)21-23-17-19-26(36-2)20-18-23/h3-22H,1-2H3,(H,32,34)(H,33,35)/b28-21+/t22-/m0/s1.
What are the key properties of 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 476.58 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 25304573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).