N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride

C30H38Cl2F2IN3O — CID 142673323

About N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride

N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride (PubChem CID 142673323) has the molecular formula C30H38Cl2F2IN3O and a molecular weight of 692.46 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride
• PubChem CID: 142673323
• Molecular Formula: C30H38Cl2F2IN3O
• Molecular Weight: 692.46 g/mol
• Exact Mass: 691.14
• IUPAC Name: N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride
• SMILES: CCCN(C)Cc1cc(C)cc(C(=O)NC(CCNCc2cccc(I)c2)Cc2cc(F)cc(F)c2)c1.Cl.Cl
• InChI: InChI=1S/C30H36F2IN3O.2ClH/c1-4-10-36(3)20-24-11-21(2)12-25(13-24)30(37)35-29(17-23-14-26(31)18-27(32)15-23)8-9-34-19-22-6-5-7-28(33)16-22;;/h5-7,11-16,18,29,34H,4,8-10,17,19-20H2,1-3H3,(H,35,37);2*1H
• InChIKey: JUXPRLGGUIATJP-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.46
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride?

The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride (CID 142673323) is N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride is CCCN(C)Cc1cc(C)cc(C(=O)NC(CCNCc2cccc(I)c2)Cc2cc(F)cc(F)c2)c1.Cl.Cl.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride?

The InChIKey is JUXPRLGGUIATJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2IN3O.2ClH/c1-4-10-36(3)20-24-11-21(2)12-25(13-24)30(37)35-29(17-23-14-26(31)18-27(32)15-23)8-9-34-19-22-6-5-7-28(33)16-22;;/h5-7,11-16,18,29,34H,4,8-10,17,19-20H2,1-3H3,(H,35,37);2*1H.

What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride?

N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride has a molecular weight of 692.46 g/mol, XLogP of 7.08, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride is sourced from PubChem (CID 142673323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).