2-[2-[(3-benzyl-7-methyl-2,8-diphenyl-1,3,7-triazabicyclo[3.3.1]nonan-5-yl)methoxy]ethoxy]ethanamine

C31H40N4O2 — CID 129150432

IUPAC2-[2-[(3-benzyl-7-methyl-2,8-diphenyl-1,3,7-triazabicyclo[3.3.1]nonan-5-yl)methoxy]ethoxy]ethanamine
SMILESCN1CC2(COCCOCCN)CN(Cc3ccccc3)C(c3ccccc3)N(C2)C1c1ccccc1
InChIInChI=1S/C31H40N4O2/c1-33-22-31(25-37-20-19-36-18-17-32)23-34(21-26-11-5-2-6-12-26)30(28-15-9-4-10-16-28)35(24-31)29(33)27-13-7-3-8-14-27/h2-16,29-30H,17-25,32H2,1H3
InChIKeyJUPVOLNPLLZFIP-UHFFFAOYSA-N
MW500.69 g/mol
LogP4.13
Rot. Bonds11

About 2-[2-[(3-benzyl-7-methyl-2,8-diphenyl-1,3,7-triazabicyclo[3.3.1]nonan-5-yl)methoxy]ethoxy]ethanamine

2-[2-[(3-benzyl-7-methyl-2,8-diphenyl-1,3,7-triazabicyclo[3.3.1]nonan-5-yl)methoxy]ethoxy]ethanamine (PubChem CID 129150432) has the molecular formula C31H40N4O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 2-[2-[(3-benzyl-7-methyl-2,8-diphenyl-1,3,7-triazabicyclo[3.3.1]nonan-5-yl)methoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[(3-benzyl-7-methyl-2,8-diphenyl-1,3,7-triazabicyclo[3.3.1]nonan-5-yl)methoxy]ethoxy]ethanamine
PubChem CID129150432
Molecular FormulaC31H40N4O2
Molecular Weight500.69 g/mol
Exact Mass500.32
IUPAC Name2-[2-[(3-benzyl-7-methyl-2,8-diphenyl-1,3,7-triazabicyclo[3.3.1]nonan-5-yl)methoxy]ethoxy]ethanamine
SMILESCN1CC2(COCCOCCN)CN(Cc3ccccc3)C(c3ccccc3)N(C2)C1c1ccccc1
InChIInChI=1S/C31H40N4O2/c1-33-22-31(25-37-20-19-36-18-17-32)23-34(21-26-11-5-2-6-12-26)30(28-15-9-4-10-16-28)35(24-31)29(33)27-13-7-3-8-14-27/h2-16,29-30H,17-25,32H2,1H3
InChIKeyJUPVOLNPLLZFIP-UHFFFAOYSA-N
XLogP4.13
TPSA54.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[2-[(3-benzyl-7-methyl-2,8-diphenyl-1,3,7-triazabicyclo[3.3.1]nonan-5-yl)methoxy]ethoxy]ethanamine?
The IUPAC name of 2-[2-[(3-benzyl-7-methyl-2,8-diphenyl-1,3,7-triazabicyclo[3.3.1]nonan-5-yl)methoxy]ethoxy]ethanamine (CID 129150432) is 2-[2-[(3-benzyl-7-methyl-2,8-diphenyl-1,3,7-triazabicyclo[3.3.1]nonan-5-yl)methoxy]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[(3-benzyl-7-methyl-2,8-diphenyl-1,3,7-triazabicyclo[3.3.1]nonan-5-yl)methoxy]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[(3-benzyl-7-methyl-2,8-diphenyl-1,3,7-triazabicyclo[3.3.1]nonan-5-yl)methoxy]ethoxy]ethanamine is CN1CC2(COCCOCCN)CN(Cc3ccccc3)C(c3ccccc3)N(C2)C1c1ccccc1.
What is the InChIKey of 2-[2-[(3-benzyl-7-methyl-2,8-diphenyl-1,3,7-triazabicyclo[3.3.1]nonan-5-yl)methoxy]ethoxy]ethanamine?
The InChIKey is JUPVOLNPLLZFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O2/c1-33-22-31(25-37-20-19-36-18-17-32)23-34(21-26-11-5-2-6-12-26)30(28-15-9-4-10-16-28)35(24-31)29(33)27-13-7-3-8-14-27/h2-16,29-30H,17-25,32H2,1H3.
What are the key properties of 2-[2-[(3-benzyl-7-methyl-2,8-diphenyl-1,3,7-triazabicyclo[3.3.1]nonan-5-yl)methoxy]ethoxy]ethanamine?
2-[2-[(3-benzyl-7-methyl-2,8-diphenyl-1,3,7-triazabicyclo[3.3.1]nonan-5-yl)methoxy]ethoxy]ethanamine has a molecular weight of 500.69 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-benzyl-7-methyl-2,8-diphenyl-1,3,7-triazabicyclo[3.3.1]nonan-5-yl)methoxy]ethoxy]ethanamine is sourced from PubChem (CID 129150432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).