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

C41H47N3O4 — CID 90900767

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

N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butoxyphenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 90900767) has the molecular formula C41H47N3O4 and a molecular weight of 645.84 g/mol. Its IUPAC name is N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butoxyphenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butoxyphenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 90900767
• Molecular Formula: C41H47N3O4
• Molecular Weight: 645.84 g/mol
• Exact Mass: 645.36
• IUPAC Name: N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butoxyphenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
• SMILES: CCCCOc1ccc(CN(C(=O)C=Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C41H47N3O4/c1-3-4-29-48-38-22-17-36(18-23-38)32-44(40(45)24-19-33-15-20-37(47-2)21-16-33)39(30-34-11-7-5-8-12-34)41(46)43-27-25-42(26-28-43)31-35-13-9-6-10-14-35/h5-24,39H,3-4,25-32H2,1-2H3/t39-/m0/s1
• InChIKey: VKUKKGMZKDGPQM-KDXMTYKHSA-N
• XLogP: 6.87
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.84
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butoxyphenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 90900767) is N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butoxyphenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide.

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

The canonical SMILES for N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butoxyphenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide is CCCCOc1ccc(CN(C(=O)C=Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.

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

The InChIKey is VKUKKGMZKDGPQM-KDXMTYKHSA-N. The full InChI is InChI=1S/C41H47N3O4/c1-3-4-29-48-38-22-17-36(18-23-38)32-44(40(45)24-19-33-15-20-37(47-2)21-16-33)39(30-34-11-7-5-8-12-34)41(46)43-27-25-42(26-28-43)31-35-13-9-6-10-14-35/h5-24,39H,3-4,25-32H2,1-2H3/t39-/m0/s1.

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

N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butoxyphenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 645.84 g/mol, XLogP of 6.87, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butoxyphenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 90900767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).