N-[3-(3-benzylpiperazin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide

C34H43N3O4 — CID 87539342

About N-[3-(3-benzylpiperazin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide

N-[3-(3-benzylpiperazin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide (PubChem CID 87539342) has the molecular formula C34H43N3O4 and a molecular weight of 557.74 g/mol. Its IUPAC name is N-[3-(3-benzylpiperazin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-benzylpiperazin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
• PubChem CID: 87539342
• Molecular Formula: C34H43N3O4
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.33
• IUPAC Name: N-[3-(3-benzylpiperazin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
• SMILES: COc1cc(C(=O)N(CCCN2CCNC(Cc3ccccc3)C2)C/C(C)=C/c2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C34H43N3O4/c1-26(20-27-12-7-5-8-13-27)24-37(34(38)29-22-31(39-2)33(41-4)32(23-29)40-3)18-11-17-36-19-16-35-30(25-36)21-28-14-9-6-10-15-28/h5-10,12-15,20,22-23,30,35H,11,16-19,21,24-25H2,1-4H3/b26-20+
• InChIKey: CNGOOUPZYMOEEC-LHLOQNFPSA-N
• XLogP: 5.16
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-benzylpiperazin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?

The IUPAC name of N-[3-(3-benzylpiperazin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide (CID 87539342) is N-[3-(3-benzylpiperazin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide.

What is the SMILES notation for N-[3-(3-benzylpiperazin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?

The canonical SMILES for N-[3-(3-benzylpiperazin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide is COc1cc(C(=O)N(CCCN2CCNC(Cc3ccccc3)C2)C/C(C)=C/c2ccccc2)cc(OC)c1OC.

What is the InChIKey of N-[3-(3-benzylpiperazin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?

The InChIKey is CNGOOUPZYMOEEC-LHLOQNFPSA-N. The full InChI is InChI=1S/C34H43N3O4/c1-26(20-27-12-7-5-8-13-27)24-37(34(38)29-22-31(39-2)33(41-4)32(23-29)40-3)18-11-17-36-19-16-35-30(25-36)21-28-14-9-6-10-15-28/h5-10,12-15,20,22-23,30,35H,11,16-19,21,24-25H2,1-4H3/b26-20+.

What are the key properties of N-[3-(3-benzylpiperazin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?

N-[3-(3-benzylpiperazin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide has a molecular weight of 557.74 g/mol, XLogP of 5.16, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-benzylpiperazin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide is sourced from PubChem (CID 87539342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).