2-[5-cyclohexyl-1-[4-(diaminomethylideneamino)phenyl]-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(2-phenylethyl)acetamide

C31H35N7O2 — CID 91419460

About 2-[5-cyclohexyl-1-[4-(diaminomethylideneamino)phenyl]-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(2-phenylethyl)acetamide

2-[5-cyclohexyl-1-[4-(diaminomethylideneamino)phenyl]-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(2-phenylethyl)acetamide (PubChem CID 91419460) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 2-[5-cyclohexyl-1-[4-(diaminomethylideneamino)phenyl]-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-cyclohexyl-1-[4-(diaminomethylideneamino)phenyl]-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(2-phenylethyl)acetamide
• PubChem CID: 91419460
• Molecular Formula: C31H35N7O2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.29
• IUPAC Name: 2-[5-cyclohexyl-1-[4-(diaminomethylideneamino)phenyl]-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(2-phenylethyl)acetamide
• SMILES: NC(N)=Nc1ccc(N2C(=O)N(CC(=O)NCCc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
• InChI: InChI=1S/C31H35N7O2/c32-30(33)35-24-15-17-25(18-16-24)38-27-14-8-7-13-26(27)29(23-11-5-2-6-12-23)36-37(31(38)40)21-28(39)34-20-19-22-9-3-1-4-10-22/h1,3-4,7-10,13-18,23H,2,5-6,11-12,19-21H2,(H,34,39)(H4,32,33,35)
• InChIKey: RJKONQCDSXLLSQ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 129.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 2-[5-cyclohexyl-1-[4-(diaminomethylideneamino)phenyl]-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[5-cyclohexyl-1-[4-(diaminomethylideneamino)phenyl]-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(2-phenylethyl)acetamide (CID 91419460) is 2-[5-cyclohexyl-1-[4-(diaminomethylideneamino)phenyl]-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(2-phenylethyl)acetamide.

What is the SMILES notation for 2-[5-cyclohexyl-1-[4-(diaminomethylideneamino)phenyl]-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(2-phenylethyl)acetamide?

The canonical SMILES for 2-[5-cyclohexyl-1-[4-(diaminomethylideneamino)phenyl]-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(2-phenylethyl)acetamide is NC(N)=Nc1ccc(N2C(=O)N(CC(=O)NCCc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1.

What is the InChIKey of 2-[5-cyclohexyl-1-[4-(diaminomethylideneamino)phenyl]-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(2-phenylethyl)acetamide?

The InChIKey is RJKONQCDSXLLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2/c32-30(33)35-24-15-17-25(18-16-24)38-27-14-8-7-13-26(27)29(23-11-5-2-6-12-23)36-37(31(38)40)21-28(39)34-20-19-22-9-3-1-4-10-22/h1,3-4,7-10,13-18,23H,2,5-6,11-12,19-21H2,(H,34,39)(H4,32,33,35).

What are the key properties of 2-[5-cyclohexyl-1-[4-(diaminomethylideneamino)phenyl]-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(2-phenylethyl)acetamide?

2-[5-cyclohexyl-1-[4-(diaminomethylideneamino)phenyl]-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 537.67 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyclohexyl-1-[4-(diaminomethylideneamino)phenyl]-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 91419460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).