(2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2S)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-phenylmethoxyiminopropanamide

C30H34Br3N3O5 — CID 71665190

About (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2S)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-phenylmethoxyiminopropanamide

(2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2S)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-phenylmethoxyiminopropanamide (PubChem CID 71665190) has the molecular formula C30H34Br3N3O5 and a molecular weight of 756.33 g/mol. Its IUPAC name is (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2S)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-phenylmethoxyiminopropanamide.

Molecular Properties

• Compound Name: (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2S)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-phenylmethoxyiminopropanamide
• PubChem CID: 71665190
• Molecular Formula: C30H34Br3N3O5
• Molecular Weight: 756.33 g/mol
• Exact Mass: 753.00
• IUPAC Name: (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2S)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-phenylmethoxyiminopropanamide
• SMILES: COc1ccc(C/C(=N\OCc2ccccc2)C(=O)NC[C@@H](O)c2cc(Br)c(OCCCN(C)C)c(Br)c2)cc1Br
• InChI: InChI=1S/C30H34Br3N3O5/c1-36(2)12-7-13-40-29-24(32)16-22(17-25(29)33)27(37)18-34-30(38)26(35-41-19-20-8-5-4-6-9-20)15-21-10-11-28(39-3)23(31)14-21/h4-6,8-11,14,16-17,27,37H,7,12-13,15,18-19H2,1-3H3,(H,34,38)/b35-26+/t27-/m1/s1
• InChIKey: CXJKHXHDQQHCAI-BWWJESOWSA-N
• XLogP: 6.28
• TPSA: 92.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.33
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2S)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-phenylmethoxyiminopropanamide?

The IUPAC name of (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2S)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-phenylmethoxyiminopropanamide (CID 71665190) is (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2S)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-phenylmethoxyiminopropanamide.

What is the SMILES notation for (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2S)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-phenylmethoxyiminopropanamide?

The canonical SMILES for (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2S)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-phenylmethoxyiminopropanamide is COc1ccc(C/C(=N\OCc2ccccc2)C(=O)NC[C@@H](O)c2cc(Br)c(OCCCN(C)C)c(Br)c2)cc1Br.

What is the InChIKey of (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2S)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-phenylmethoxyiminopropanamide?

The InChIKey is CXJKHXHDQQHCAI-BWWJESOWSA-N. The full InChI is InChI=1S/C30H34Br3N3O5/c1-36(2)12-7-13-40-29-24(32)16-22(17-25(29)33)27(37)18-34-30(38)26(35-41-19-20-8-5-4-6-9-20)15-21-10-11-28(39-3)23(31)14-21/h4-6,8-11,14,16-17,27,37H,7,12-13,15,18-19H2,1-3H3,(H,34,38)/b35-26+/t27-/m1/s1.

What are the key properties of (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2S)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-phenylmethoxyiminopropanamide?

(2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2S)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-phenylmethoxyiminopropanamide has a molecular weight of 756.33 g/mol, XLogP of 6.28, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2S)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-phenylmethoxyiminopropanamide is sourced from PubChem (CID 71665190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).