(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]prop-2-enamide

C44H45N3O4 — CID 59808320

About (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]prop-2-enamide

(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]prop-2-enamide (PubChem CID 59808320) has the molecular formula C44H45N3O4 and a molecular weight of 679.86 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]prop-2-enamide
• PubChem CID: 59808320
• Molecular Formula: C44H45N3O4
• Molecular Weight: 679.86 g/mol
• Exact Mass: 679.34
• IUPAC Name: (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)N(Cc2ccc(OCc3ccccc3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C44H45N3O4/c1-50-40-22-17-35(18-23-40)21-26-43(48)47(33-38-19-24-41(25-20-38)51-34-39-15-9-4-10-16-39)42(31-36-11-5-2-6-12-36)44(49)46-29-27-45(28-30-46)32-37-13-7-3-8-14-37/h2-26,42H,27-34H2,1H3/b26-21+/t42-/m0/s1
• InChIKey: ZXZGGOAVXTWGOG-ZEAVKBELSA-N
• XLogP: 7.27
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.86
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]prop-2-enamide?

The IUPAC name of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]prop-2-enamide (CID 59808320) is (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)N(Cc2ccc(OCc3ccccc3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.

What is the InChIKey of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]prop-2-enamide?

The InChIKey is ZXZGGOAVXTWGOG-ZEAVKBELSA-N. The full InChI is InChI=1S/C44H45N3O4/c1-50-40-22-17-35(18-23-40)21-26-43(48)47(33-38-19-24-41(25-20-38)51-34-39-15-9-4-10-16-39)42(31-36-11-5-2-6-12-36)44(49)46-29-27-45(28-30-46)32-37-13-7-3-8-14-37/h2-26,42H,27-34H2,1H3/b26-21+/t42-/m0/s1.

What are the key properties of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]prop-2-enamide?

(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]prop-2-enamide has a molecular weight of 679.86 g/mol, XLogP of 7.27, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 59808320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).