N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C32H48N4O2 — CID 155995513

About N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995513) has the molecular formula C32H48N4O2 and a molecular weight of 520.76 g/mol. Its IUPAC name is N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 155995513
• Molecular Formula: C32H48N4O2
• Molecular Weight: 520.76 g/mol
• Exact Mass: 520.38
• IUPAC Name: N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CCN(CC)C(CNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)C(C)C)c1ccc(C)cc1
• InChI: InChI=1S/C32H48N4O2/c1-6-35(7-2)30(26-15-13-25(5)14-16-26)23-34-31(37)27-17-18-29-28(21-27)22-33-19-11-9-8-10-12-20-36(29)32(38)24(3)4/h13-18,21,24,30,33H,6-12,19-20,22-23H2,1-5H3,(H,34,37)
• InChIKey: DSVXPECJQAUMPN-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.76
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995513) is N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CCN(CC)C(CNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)C(C)C)c1ccc(C)cc1.

What is the InChIKey of N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is DSVXPECJQAUMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O2/c1-6-35(7-2)30(26-15-13-25(5)14-16-26)23-34-31(37)27-17-18-29-28(21-27)22-33-19-11-9-8-10-12-20-36(29)32(38)24(3)4/h13-18,21,24,30,33H,6-12,19-20,22-23H2,1-5H3,(H,34,37).

What are the key properties of N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 520.76 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).