3-[2-[methyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide

C27H56N4O2 — CID 90791613

IUPAC3-[2-[methyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide
SMILESCN(CCNCCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C
InChIInChI=1S/C27H56N4O2/c1-24(2,3)18-26(7,8)20-29-22(32)12-14-28-15-17-31(11)16-13-23(33)30-21-27(9,10)19-25(4,5)6/h28H,12-21H2,1-11H3,(H,29,32)(H,30,33)
InChIKeyHMFDALGYRYEXMG-UHFFFAOYSA-N
MW468.77 g/mol
LogP4.45
Rot. Bonds15

About 3-[2-[methyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide

3-[2-[methyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide (PubChem CID 90791613) has the molecular formula C27H56N4O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is 3-[2-[methyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide.

Molecular Properties

Compound Name3-[2-[methyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide
PubChem CID90791613
Molecular FormulaC27H56N4O2
Molecular Weight468.77 g/mol
Exact Mass468.44
IUPAC Name3-[2-[methyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide
SMILESCN(CCNCCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C
InChIInChI=1S/C27H56N4O2/c1-24(2,3)18-26(7,8)20-29-22(32)12-14-28-15-17-31(11)16-13-23(33)30-21-27(9,10)19-25(4,5)6/h28H,12-21H2,1-11H3,(H,29,32)(H,30,33)
InChIKeyHMFDALGYRYEXMG-UHFFFAOYSA-N
XLogP4.45
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.77
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide?
The IUPAC name of 3-[2-[methyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide (CID 90791613) is 3-[2-[methyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide.
What is the SMILES notation for 3-[2-[methyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide?
The canonical SMILES for 3-[2-[methyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide is CN(CCNCCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C.
What is the InChIKey of 3-[2-[methyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide?
The InChIKey is HMFDALGYRYEXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56N4O2/c1-24(2,3)18-26(7,8)20-29-22(32)12-14-28-15-17-31(11)16-13-23(33)30-21-27(9,10)19-25(4,5)6/h28H,12-21H2,1-11H3,(H,29,32)(H,30,33).
What are the key properties of 3-[2-[methyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide?
3-[2-[methyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide has a molecular weight of 468.77 g/mol, XLogP of 4.45, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide is sourced from PubChem (CID 90791613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).