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

C28H48BrN3O — CID 23029326

IUPAC3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCN1CCCC(CCCN2CCC(Cc3cc(OC)ccc3Br)CC2)C1
InChIInChI=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
InChIKeyQDGIVJVUNPAFEZ-UHFFFAOYSA-N
MW522.62 g/mol
LogP5.94
Rot. Bonds13

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 Name3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine
PubChem CID23029326
Molecular FormulaC28H48BrN3O
Molecular Weight522.62 g/mol
Exact Mass521.30
IUPAC Name3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCN1CCCC(CCCN2CCC(Cc3cc(OC)ccc3Br)CC2)C1
InChIInChI=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
InChIKeyQDGIVJVUNPAFEZ-UHFFFAOYSA-N
XLogP5.94
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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).