benzonitrile;3-(3,5-dichlorophenyl)-1-[2-[ethyl(pentyl)amino]ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea

C30H40Cl2N4O — CID 142251359

About benzonitrile;3-(3,5-dichlorophenyl)-1-[2-[ethyl(pentyl)amino]ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea

benzonitrile;3-(3,5-dichlorophenyl)-1-[2-[ethyl(pentyl)amino]ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea (PubChem CID 142251359) has the molecular formula C30H40Cl2N4O and a molecular weight of 543.58 g/mol. Its IUPAC name is benzonitrile;3-(3,5-dichlorophenyl)-1-[2-[ethyl(pentyl)amino]ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea.

Molecular Properties

• Compound Name: benzonitrile;3-(3,5-dichlorophenyl)-1-[2-[ethyl(pentyl)amino]ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea
• PubChem CID: 142251359
• Molecular Formula: C30H40Cl2N4O
• Molecular Weight: 543.58 g/mol
• Exact Mass: 542.26
• IUPAC Name: benzonitrile;3-(3,5-dichlorophenyl)-1-[2-[ethyl(pentyl)amino]ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea
• SMILES: CCCCCN(CC)CCN(C(=O)Nc1cc(Cl)cc(Cl)c1)C1CCC2C(C)C21.N#Cc1ccccc1
• InChI: InChI=1S/C23H35Cl2N3O.C7H5N/c1-4-6-7-10-27(5-2)11-12-28(21-9-8-20-16(3)22(20)21)23(29)26-19-14-17(24)13-18(25)15-19;8-6-7-4-2-1-3-5-7/h13-16,20-22H,4-12H2,1-3H3,(H,26,29);1-5H
• InChIKey: ICTNZJQWLOEFPF-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzonitrile;3-(3,5-dichlorophenyl)-1-[2-[ethyl(pentyl)amino]ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea?

The IUPAC name of benzonitrile;3-(3,5-dichlorophenyl)-1-[2-[ethyl(pentyl)amino]ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea (CID 142251359) is benzonitrile;3-(3,5-dichlorophenyl)-1-[2-[ethyl(pentyl)amino]ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea.

What is the SMILES notation for benzonitrile;3-(3,5-dichlorophenyl)-1-[2-[ethyl(pentyl)amino]ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea?

The canonical SMILES for benzonitrile;3-(3,5-dichlorophenyl)-1-[2-[ethyl(pentyl)amino]ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea is CCCCCN(CC)CCN(C(=O)Nc1cc(Cl)cc(Cl)c1)C1CCC2C(C)C21.N#Cc1ccccc1.

What is the InChIKey of benzonitrile;3-(3,5-dichlorophenyl)-1-[2-[ethyl(pentyl)amino]ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea?

The InChIKey is ICTNZJQWLOEFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35Cl2N3O.C7H5N/c1-4-6-7-10-27(5-2)11-12-28(21-9-8-20-16(3)22(20)21)23(29)26-19-14-17(24)13-18(25)15-19;8-6-7-4-2-1-3-5-7/h13-16,20-22H,4-12H2,1-3H3,(H,26,29);1-5H.

What are the key properties of benzonitrile;3-(3,5-dichlorophenyl)-1-[2-[ethyl(pentyl)amino]ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea?

benzonitrile;3-(3,5-dichlorophenyl)-1-[2-[ethyl(pentyl)amino]ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea has a molecular weight of 543.58 g/mol, XLogP of 7.94, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzonitrile;3-(3,5-dichlorophenyl)-1-[2-[ethyl(pentyl)amino]ethyl]-1-(6-methyl-2-bicyclo[3.1.0]hexanyl)urea is sourced from PubChem (CID 142251359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).