2-amino-6-(methylideneamino)-N-[3-phenyl-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]hexanamide

C26H40BN3O3 — CID 163954983

About 2-amino-6-(methylideneamino)-N-[3-phenyl-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]hexanamide

2-amino-6-(methylideneamino)-N-[3-phenyl-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]hexanamide (PubChem CID 163954983) has the molecular formula C26H40BN3O3 and a molecular weight of 453.44 g/mol. Its IUPAC name is 2-amino-6-(methylideneamino)-N-[3-phenyl-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]hexanamide.

Molecular Properties

• Compound Name: 2-amino-6-(methylideneamino)-N-[3-phenyl-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]hexanamide
• PubChem CID: 163954983
• Molecular Formula: C26H40BN3O3
• Molecular Weight: 453.44 g/mol
• Exact Mass: 453.32
• IUPAC Name: 2-amino-6-(methylideneamino)-N-[3-phenyl-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]hexanamide
• SMILES: C=NCCCCC(N)C(=O)NCC(Cc1ccccc1)B1OC2CC3CC(C3(C)C)C2(C)O1
• InChI: InChI=1S/C26H40BN3O3/c1-25(2)19-15-22(25)26(3)23(16-19)32-27(33-26)20(14-18-10-6-5-7-11-18)17-30-24(31)21(28)12-8-9-13-29-4/h5-7,10-11,19-23H,4,8-9,12-17,28H2,1-3H3,(H,30,31)
• InChIKey: SCOMYRZNJQRBAX-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 85.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.44
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(methylideneamino)-N-[3-phenyl-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]hexanamide?

The IUPAC name of 2-amino-6-(methylideneamino)-N-[3-phenyl-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]hexanamide (CID 163954983) is 2-amino-6-(methylideneamino)-N-[3-phenyl-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]hexanamide.

What is the SMILES notation for 2-amino-6-(methylideneamino)-N-[3-phenyl-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]hexanamide?

The canonical SMILES for 2-amino-6-(methylideneamino)-N-[3-phenyl-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]hexanamide is C=NCCCCC(N)C(=O)NCC(Cc1ccccc1)B1OC2CC3CC(C3(C)C)C2(C)O1.

What is the InChIKey of 2-amino-6-(methylideneamino)-N-[3-phenyl-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]hexanamide?

The InChIKey is SCOMYRZNJQRBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40BN3O3/c1-25(2)19-15-22(25)26(3)23(16-19)32-27(33-26)20(14-18-10-6-5-7-11-18)17-30-24(31)21(28)12-8-9-13-29-4/h5-7,10-11,19-23H,4,8-9,12-17,28H2,1-3H3,(H,30,31).

What are the key properties of 2-amino-6-(methylideneamino)-N-[3-phenyl-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]hexanamide?

2-amino-6-(methylideneamino)-N-[3-phenyl-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]hexanamide has a molecular weight of 453.44 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-(methylideneamino)-N-[3-phenyl-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]hexanamide is sourced from PubChem (CID 163954983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).