3-[3-(methylamino)propyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide

C29H60N4O2 — CID 91071625

About 3-[3-(methylamino)propyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide

3-[3-(methylamino)propyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide (PubChem CID 91071625) has the molecular formula C29H60N4O2 and a molecular weight of 496.83 g/mol. Its IUPAC name is 3-[3-(methylamino)propyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-(methylamino)propyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide
• PubChem CID: 91071625
• Molecular Formula: C29H60N4O2
• Molecular Weight: 496.83 g/mol
• Exact Mass: 496.47
• IUPAC Name: 3-[3-(methylamino)propyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide
• SMILES: CCC(C)(C)CC(C)(C)CNC(=O)CCN(CCCNC)CCC(=O)NCC(C)(C)CC(C)(C)C
• InChI: InChI=1S/C29H60N4O2/c1-12-27(5,6)21-29(9,10)23-32-25(35)15-19-33(17-13-16-30-11)18-14-24(34)31-22-28(7,8)20-26(2,3)4/h30H,12-23H2,1-11H3,(H,31,34)(H,32,35)
• InChIKey: BNLPBQNWESLVDU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.83
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)propyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide?

The IUPAC name of 3-[3-(methylamino)propyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide (CID 91071625) is 3-[3-(methylamino)propyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide.

What is the SMILES notation for 3-[3-(methylamino)propyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide?

The canonical SMILES for 3-[3-(methylamino)propyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide is CCC(C)(C)CC(C)(C)CNC(=O)CCN(CCCNC)CCC(=O)NCC(C)(C)CC(C)(C)C.

What is the InChIKey of 3-[3-(methylamino)propyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide?

The InChIKey is BNLPBQNWESLVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60N4O2/c1-12-27(5,6)21-29(9,10)23-32-25(35)15-19-33(17-13-16-30-11)18-14-24(34)31-22-28(7,8)20-26(2,3)4/h30H,12-23H2,1-11H3,(H,31,34)(H,32,35).

What are the key properties of 3-[3-(methylamino)propyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide?

3-[3-(methylamino)propyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide has a molecular weight of 496.83 g/mol, XLogP of 5.23, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(methylamino)propyl-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide is sourced from PubChem (CID 91071625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).