2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide

C29H29BrClF3N4O4 — CID 66638714

About 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide

2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide (PubChem CID 66638714) has the molecular formula C29H29BrClF3N4O4 and a molecular weight of 669.93 g/mol. Its IUPAC name is 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide
• PubChem CID: 66638714
• Molecular Formula: C29H29BrClF3N4O4
• Molecular Weight: 669.93 g/mol
• Exact Mass: 668.10
• IUPAC Name: 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide
• SMILES: CC(O)CN(Cc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)NN=Cc2ccc(Cl)c(C(F)(F)F)c2)cc1)CC(C)O
• InChI: InChI=1S/C29H29BrClF3N4O4/c1-17(39)14-38(15-18(2)40)16-19-3-6-21(7-4-19)27(41)36-26-10-8-22(30)12-23(26)28(42)37-35-13-20-5-9-25(31)24(11-20)29(32,33)34/h3-13,17-18,39-40H,14-16H2,1-2H3,(H,36,41)(H,37,42)
• InChIKey: ZBZRQGDSKJCBRK-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 114.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.93
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide?

The IUPAC name of 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide (CID 66638714) is 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide.

What is the SMILES notation for 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide?

The canonical SMILES for 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide is CC(O)CN(Cc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)NN=Cc2ccc(Cl)c(C(F)(F)F)c2)cc1)CC(C)O.

What is the InChIKey of 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide?

The InChIKey is ZBZRQGDSKJCBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrClF3N4O4/c1-17(39)14-38(15-18(2)40)16-19-3-6-21(7-4-19)27(41)36-26-10-8-22(30)12-23(26)28(42)37-35-13-20-5-9-25(31)24(11-20)29(32,33)34/h3-13,17-18,39-40H,14-16H2,1-2H3,(H,36,41)(H,37,42).

What are the key properties of 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide?

2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide has a molecular weight of 669.93 g/mol, XLogP of 5.70, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 66638714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).