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

C44H55N3O3 — CID 143444461

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

(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(3-methoxyphenyl)-N-[(4-pentylphenyl)methyl]prop-2-enamide;ethane (PubChem CID 143444461) has the molecular formula C44H55N3O3 and a molecular weight of 673.94 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(3-methoxyphenyl)-N-[(4-pentylphenyl)methyl]prop-2-enamide;ethane.

Molecular Properties

• Compound Name: (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(3-methoxyphenyl)-N-[(4-pentylphenyl)methyl]prop-2-enamide;ethane
• PubChem CID: 143444461
• Molecular Formula: C44H55N3O3
• Molecular Weight: 673.94 g/mol
• Exact Mass: 673.42
• IUPAC Name: (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(3-methoxyphenyl)-N-[(4-pentylphenyl)methyl]prop-2-enamide;ethane
• SMILES: CC.CCCCCc1ccc(CN(C(=O)/C=C/c2cccc(OC)c2)[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C42H49N3O3.C2H6/c1-3-4-7-13-34-20-22-38(23-21-34)33-45(41(46)25-24-36-18-12-19-39(30-36)48-2)40(31-35-14-8-5-9-15-35)42(47)44-28-26-43(27-29-44)32-37-16-10-6-11-17-37;1-2/h5-6,8-12,14-25,30,40H,3-4,7,13,26-29,31-33H2,1-2H3;1-2H3/b25-24+;/t40-;/m0./s1
• InChIKey: LZHCAJSTQYZPCR-BHGXZDFWSA-N
• XLogP: 8.45
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.94
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(3-methoxyphenyl)-N-[(4-pentylphenyl)methyl]prop-2-enamide;ethane (CID 143444461) is (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(3-methoxyphenyl)-N-[(4-pentylphenyl)methyl]prop-2-enamide;ethane.

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

The canonical SMILES for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(3-methoxyphenyl)-N-[(4-pentylphenyl)methyl]prop-2-enamide;ethane is CC.CCCCCc1ccc(CN(C(=O)/C=C/c2cccc(OC)c2)[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-(3-methoxyphenyl)-N-[(4-pentylphenyl)methyl]prop-2-enamide;ethane?

The InChIKey is LZHCAJSTQYZPCR-BHGXZDFWSA-N. The full InChI is InChI=1S/C42H49N3O3.C2H6/c1-3-4-7-13-34-20-22-38(23-21-34)33-45(41(46)25-24-36-18-12-19-39(30-36)48-2)40(31-35-14-8-5-9-15-35)42(47)44-28-26-43(27-29-44)32-37-16-10-6-11-17-37;1-2/h5-6,8-12,14-25,30,40H,3-4,7,13,26-29,31-33H2,1-2H3;1-2H3/b25-24+;/t40-;/m0./s1.

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

(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(3-methoxyphenyl)-N-[(4-pentylphenyl)methyl]prop-2-enamide;ethane has a molecular weight of 673.94 g/mol, XLogP of 8.45, 15 rotatable bonds, 0 hydrogen bond donors, and 4 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-(3-methoxyphenyl)-N-[(4-pentylphenyl)methyl]prop-2-enamide;ethane is sourced from PubChem (CID 143444461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).