N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide

C27H34BrN3O3 — CID 42725393

About N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide

N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide (PubChem CID 42725393) has the molecular formula C27H34BrN3O3 and a molecular weight of 528.49 g/mol. Its IUPAC name is N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide.

Molecular Properties

• Compound Name: N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
• PubChem CID: 42725393
• Molecular Formula: C27H34BrN3O3
• Molecular Weight: 528.49 g/mol
• Exact Mass: 527.18
• IUPAC Name: N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
• SMILES: CCCC(=O)N(C/C=C/c1ccccc1OC)CCN1CCN(C(=O)c2cccc(Br)c2)CC1
• InChI: InChI=1S/C27H34BrN3O3/c1-3-8-26(32)30(14-7-11-22-9-4-5-13-25(22)34-2)18-15-29-16-19-31(20-17-29)27(33)23-10-6-12-24(28)21-23/h4-7,9-13,21H,3,8,14-20H2,1-2H3/b11-7+
• InChIKey: FGGXFXCYUSETCP-YRNVUSSQSA-N
• XLogP: 4.56
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.49
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide?

The IUPAC name of N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide (CID 42725393) is N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide.

What is the SMILES notation for N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide?

The canonical SMILES for N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide is CCCC(=O)N(C/C=C/c1ccccc1OC)CCN1CCN(C(=O)c2cccc(Br)c2)CC1.

What is the InChIKey of N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide?

The InChIKey is FGGXFXCYUSETCP-YRNVUSSQSA-N. The full InChI is InChI=1S/C27H34BrN3O3/c1-3-8-26(32)30(14-7-11-22-9-4-5-13-25(22)34-2)18-15-29-16-19-31(20-17-29)27(33)23-10-6-12-24(28)21-23/h4-7,9-13,21H,3,8,14-20H2,1-2H3/b11-7+.

What are the key properties of N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide?

N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide has a molecular weight of 528.49 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide is sourced from PubChem (CID 42725393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).