3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine

C28H48BrN3O — CID 23029326

About 3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine

3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine (PubChem CID 23029326) has the molecular formula C28H48BrN3O and a molecular weight of 522.62 g/mol. Its IUPAC name is 3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine
• PubChem CID: 23029326
• Molecular Formula: C28H48BrN3O
• Molecular Weight: 522.62 g/mol
• Exact Mass: 521.30
• IUPAC Name: 3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine
• SMILES: CCN(CC)CCCN1CCCC(CCCN2CCC(Cc3cc(OC)ccc3Br)CC2)C1
• InChI: InChI=1S/C28H48BrN3O/c1-4-30(5-2)17-8-18-32-16-7-10-25(23-32)9-6-15-31-19-13-24(14-20-31)21-26-22-27(33-3)11-12-28(26)29/h11-12,22,24-25H,4-10,13-21,23H2,1-3H3
• InChIKey: QDGIVJVUNPAFEZ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine (CID 23029326) is 3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine.

What is the SMILES notation for 3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine?

The canonical SMILES for 3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine is CCN(CC)CCCN1CCCC(CCCN2CCC(Cc3cc(OC)ccc3Br)CC2)C1.

What is the InChIKey of 3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine?

The InChIKey is QDGIVJVUNPAFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48BrN3O/c1-4-30(5-2)17-8-18-32-16-7-10-25(23-32)9-6-15-31-19-13-24(14-20-31)21-26-22-27(33-3)11-12-28(26)29/h11-12,22,24-25H,4-10,13-21,23H2,1-3H3.

What are the key properties of 3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine?

3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine has a molecular weight of 522.62 g/mol, XLogP of 5.94, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 23029326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).