3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)carbonimidoyl]amino]phenyl]propanamide

C32H43Cl2N5O — CID 68889535

About 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)carbonimidoyl]amino]phenyl]propanamide

3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)carbonimidoyl]amino]phenyl]propanamide (PubChem CID 68889535) has the molecular formula C32H43Cl2N5O and a molecular weight of 584.64 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)carbonimidoyl]amino]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)carbonimidoyl]amino]phenyl]propanamide
• PubChem CID: 68889535
• Molecular Formula: C32H43Cl2N5O
• Molecular Weight: 584.64 g/mol
• Exact Mass: 583.28
• IUPAC Name: 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)carbonimidoyl]amino]phenyl]propanamide
• SMILES: CC1CN(/C(=N/C2CC3CC(C2C)C3(C)C)Nc2ccc(C(CC(N)=O)c3ccc(Cl)cc3Cl)cc2)CC(C)N1
• InChI: InChI=1S/C32H43Cl2N5O/c1-18-16-39(17-19(2)36-18)31(38-29-13-22-12-27(20(29)3)32(22,4)5)37-24-9-6-21(7-10-24)26(15-30(35)40)25-11-8-23(33)14-28(25)34/h6-11,14,18-20,22,26-27,29,36H,12-13,15-17H2,1-5H3,(H2,35,40)(H,37,38)
• InChIKey: IENYOMSYIMBUBJ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 82.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)carbonimidoyl]amino]phenyl]propanamide?

The IUPAC name of 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)carbonimidoyl]amino]phenyl]propanamide (CID 68889535) is 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)carbonimidoyl]amino]phenyl]propanamide.

What is the SMILES notation for 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)carbonimidoyl]amino]phenyl]propanamide?

The canonical SMILES for 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)carbonimidoyl]amino]phenyl]propanamide is CC1CN(/C(=N/C2CC3CC(C2C)C3(C)C)Nc2ccc(C(CC(N)=O)c3ccc(Cl)cc3Cl)cc2)CC(C)N1.

What is the InChIKey of 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)carbonimidoyl]amino]phenyl]propanamide?

The InChIKey is IENYOMSYIMBUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43Cl2N5O/c1-18-16-39(17-19(2)36-18)31(38-29-13-22-12-27(20(29)3)32(22,4)5)37-24-9-6-21(7-10-24)26(15-30(35)40)25-11-8-23(33)14-28(25)34/h6-11,14,18-20,22,26-27,29,36H,12-13,15-17H2,1-5H3,(H2,35,40)(H,37,38).

What are the key properties of 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)carbonimidoyl]amino]phenyl]propanamide?

3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)carbonimidoyl]amino]phenyl]propanamide has a molecular weight of 584.64 g/mol, XLogP of 6.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)carbonimidoyl]amino]phenyl]propanamide is sourced from PubChem (CID 68889535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).