3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide

C27H26BrCl2N3O2 — CID 5169661

About 3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide

3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 5169661) has the molecular formula C27H26BrCl2N3O2 and a molecular weight of 575.33 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 5169661
• Molecular Formula: C27H26BrCl2N3O2
• Molecular Weight: 575.33 g/mol
• Exact Mass: 573.06
• IUPAC Name: 3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: COc1ccc(Br)cc1C=CC(=O)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1
• InChI: InChI=1S/C27H26BrCl2N3O2/c1-35-26-10-7-21(28)16-19(26)6-11-27(34)31-22-8-9-25(24(30)17-22)33-14-12-32(13-15-33)18-20-4-2-3-5-23(20)29/h2-11,16-17H,12-15,18H2,1H3,(H,31,34)
• InChIKey: NMSLKHIOBZHOCI-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.33
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide (CID 5169661) is 3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide is COc1ccc(Br)cc1C=CC(=O)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1.

What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is NMSLKHIOBZHOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrCl2N3O2/c1-35-26-10-7-21(28)16-19(26)6-11-27(34)31-22-8-9-25(24(30)17-22)33-14-12-32(13-15-33)18-20-4-2-3-5-23(20)29/h2-11,16-17H,12-15,18H2,1H3,(H,31,34).

What are the key properties of 3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide?

3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 575.33 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 5169661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).