2-[benzyl-[2-[benzyl(1-hydroxybut-3-yn-2-yl)amino]ethyl]amino]but-3-yn-1-ol

C24H28N2O2 — CID 2827417

IUPAC2-[benzyl-[2-[benzyl(1-hydroxybut-3-yn-2-yl)amino]ethyl]amino]but-3-yn-1-ol
SMILESC#CC(CO)N(CCN(Cc1ccccc1)C(C#C)CO)Cc1ccccc1
InChIInChI=1S/C24H28N2O2/c1-3-23(19-27)25(17-21-11-7-5-8-12-21)15-16-26(24(4-2)20-28)18-22-13-9-6-10-14-22/h1-2,5-14,23-24,27-28H,15-20H2
InChIKeySYZUQSPEEKTLNH-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.98
Rot. Bonds11

About 2-[benzyl-[2-[benzyl(1-hydroxybut-3-yn-2-yl)amino]ethyl]amino]but-3-yn-1-ol

2-[benzyl-[2-[benzyl(1-hydroxybut-3-yn-2-yl)amino]ethyl]amino]but-3-yn-1-ol (PubChem CID 2827417) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[benzyl-[2-[benzyl(1-hydroxybut-3-yn-2-yl)amino]ethyl]amino]but-3-yn-1-ol.

Molecular Properties

Compound Name2-[benzyl-[2-[benzyl(1-hydroxybut-3-yn-2-yl)amino]ethyl]amino]but-3-yn-1-ol
PubChem CID2827417
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name2-[benzyl-[2-[benzyl(1-hydroxybut-3-yn-2-yl)amino]ethyl]amino]but-3-yn-1-ol
SMILESC#CC(CO)N(CCN(Cc1ccccc1)C(C#C)CO)Cc1ccccc1
InChIInChI=1S/C24H28N2O2/c1-3-23(19-27)25(17-21-11-7-5-8-12-21)15-16-26(24(4-2)20-28)18-22-13-9-6-10-14-22/h1-2,5-14,23-24,27-28H,15-20H2
InChIKeySYZUQSPEEKTLNH-UHFFFAOYSA-N
XLogP1.98
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[benzyl(1-hydroxybut-3-yn-2-yl)amino]ethyl]amino]but-3-yn-1-ol?
The IUPAC name of 2-[benzyl-[2-[benzyl(1-hydroxybut-3-yn-2-yl)amino]ethyl]amino]but-3-yn-1-ol (CID 2827417) is 2-[benzyl-[2-[benzyl(1-hydroxybut-3-yn-2-yl)amino]ethyl]amino]but-3-yn-1-ol.
What is the SMILES notation for 2-[benzyl-[2-[benzyl(1-hydroxybut-3-yn-2-yl)amino]ethyl]amino]but-3-yn-1-ol?
The canonical SMILES for 2-[benzyl-[2-[benzyl(1-hydroxybut-3-yn-2-yl)amino]ethyl]amino]but-3-yn-1-ol is C#CC(CO)N(CCN(Cc1ccccc1)C(C#C)CO)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[2-[benzyl(1-hydroxybut-3-yn-2-yl)amino]ethyl]amino]but-3-yn-1-ol?
The InChIKey is SYZUQSPEEKTLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-3-23(19-27)25(17-21-11-7-5-8-12-21)15-16-26(24(4-2)20-28)18-22-13-9-6-10-14-22/h1-2,5-14,23-24,27-28H,15-20H2.
What are the key properties of 2-[benzyl-[2-[benzyl(1-hydroxybut-3-yn-2-yl)amino]ethyl]amino]but-3-yn-1-ol?
2-[benzyl-[2-[benzyl(1-hydroxybut-3-yn-2-yl)amino]ethyl]amino]but-3-yn-1-ol has a molecular weight of 376.50 g/mol, XLogP of 1.98, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[benzyl(1-hydroxybut-3-yn-2-yl)amino]ethyl]amino]but-3-yn-1-ol is sourced from PubChem (CID 2827417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).