2-[4-tert-butyl-2-(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide

C37H49ClN6O3 — CID 20580508

About 2-[4-tert-butyl-2-(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide

2-[4-tert-butyl-2-(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide (PubChem CID 20580508) has the molecular formula C37H49ClN6O3 and a molecular weight of 661.29 g/mol. Its IUPAC name is 2-[4-tert-butyl-2-(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide.

Molecular Properties

• Compound Name: 2-[4-tert-butyl-2-(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide
• PubChem CID: 20580508
• Molecular Formula: C37H49ClN6O3
• Molecular Weight: 661.29 g/mol
• Exact Mass: 660.36
• IUPAC Name: 2-[4-tert-butyl-2-(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide
• SMILES: CCC(Oc1ccc(C(C)(C)C)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)NN=c2n(CC)c3ccccc3n2CC)c1
• InChI: InChI=1S/C37H49ClN6O3/c1-10-31(47-32-21-18-24(36(5,6)7)22-26(32)37(8,9)11-2)33(45)39-25-19-20-27(38)28(23-25)40-34(46)41-42-35-43(12-3)29-16-14-15-17-30(29)44(35)13-4/h14-23,31H,10-13H2,1-9H3,(H,39,45)(H2,40,41,46)
• InChIKey: LIQYQDOZHNXCRA-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 101.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.29
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-2-(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide?

The IUPAC name of 2-[4-tert-butyl-2-(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide (CID 20580508) is 2-[4-tert-butyl-2-(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide.

What is the SMILES notation for 2-[4-tert-butyl-2-(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide?

The canonical SMILES for 2-[4-tert-butyl-2-(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide is CCC(Oc1ccc(C(C)(C)C)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)NN=c2n(CC)c3ccccc3n2CC)c1.

What is the InChIKey of 2-[4-tert-butyl-2-(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide?

The InChIKey is LIQYQDOZHNXCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49ClN6O3/c1-10-31(47-32-21-18-24(36(5,6)7)22-26(32)37(8,9)11-2)33(45)39-25-19-20-27(38)28(23-25)40-34(46)41-42-35-43(12-3)29-16-14-15-17-30(29)44(35)13-4/h14-23,31H,10-13H2,1-9H3,(H,39,45)(H2,40,41,46).

What are the key properties of 2-[4-tert-butyl-2-(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide?

2-[4-tert-butyl-2-(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide has a molecular weight of 661.29 g/mol, XLogP of 8.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-tert-butyl-2-(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide is sourced from PubChem (CID 20580508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).