N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine

C41H49N5 — CID 102022894

About N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine

N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine (PubChem CID 102022894) has the molecular formula C41H49N5 and a molecular weight of 611.88 g/mol. Its IUPAC name is N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine
• PubChem CID: 102022894
• Molecular Formula: C41H49N5
• Molecular Weight: 611.88 g/mol
• Exact Mass: 611.40
• IUPAC Name: N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine
• SMILES: Cc1cccc(CN(CCCN(CCCN(Cc2ccccc2)Cc2cccc(C)n2)Cc2ccccc2)Cc2ccccc2)n1
• InChI: InChI=1S/C41H49N5/c1-35-16-12-24-40(42-35)33-45(31-38-20-8-4-9-21-38)28-14-26-44(30-37-18-6-3-7-19-37)27-15-29-46(32-39-22-10-5-11-23-39)34-41-25-13-17-36(2)43-41/h3-13,16-25H,14-15,26-34H2,1-2H3
• InChIKey: XTSZXWLOTQSLNU-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 35.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.88
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine?

The IUPAC name of N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine (CID 102022894) is N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine.

What is the SMILES notation for N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine?

The canonical SMILES for N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine is Cc1cccc(CN(CCCN(CCCN(Cc2ccccc2)Cc2cccc(C)n2)Cc2ccccc2)Cc2ccccc2)n1.

What is the InChIKey of N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine?

The InChIKey is XTSZXWLOTQSLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N5/c1-35-16-12-24-40(42-35)33-45(31-38-20-8-4-9-21-38)28-14-26-44(30-37-18-6-3-7-19-37)27-15-29-46(32-39-22-10-5-11-23-39)34-41-25-13-17-36(2)43-41/h3-13,16-25H,14-15,26-34H2,1-2H3.

What are the key properties of N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine?

N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine has a molecular weight of 611.88 g/mol, XLogP of 8.08, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 102022894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).