5-[3-(4-methoxyphenyl)propyl]-2,4-bis(piperidin-1-ylmethyl)phenol

C28H40N2O2 — CID 122185200

IUPAC5-[3-(4-methoxyphenyl)propyl]-2,4-bis(piperidin-1-ylmethyl)phenol
SMILESCOc1ccc(CCCc2cc(O)c(CN3CCCCC3)cc2CN2CCCCC2)cc1
InChIInChI=1S/C28H40N2O2/c1-32-27-13-11-23(12-14-27)9-8-10-24-20-28(31)26(22-30-17-6-3-7-18-30)19-25(24)21-29-15-4-2-5-16-29/h11-14,19-20,31H,2-10,15-18,21-22H2,1H3
InChIKeyJFTIAMIJJMDJCT-UHFFFAOYSA-N
MW436.64 g/mol
LogP5.55
Rot. Bonds9

About 5-[3-(4-methoxyphenyl)propyl]-2,4-bis(piperidin-1-ylmethyl)phenol

5-[3-(4-methoxyphenyl)propyl]-2,4-bis(piperidin-1-ylmethyl)phenol (PubChem CID 122185200) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 5-[3-(4-methoxyphenyl)propyl]-2,4-bis(piperidin-1-ylmethyl)phenol.

Molecular Properties

Compound Name5-[3-(4-methoxyphenyl)propyl]-2,4-bis(piperidin-1-ylmethyl)phenol
PubChem CID122185200
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC Name5-[3-(4-methoxyphenyl)propyl]-2,4-bis(piperidin-1-ylmethyl)phenol
SMILESCOc1ccc(CCCc2cc(O)c(CN3CCCCC3)cc2CN2CCCCC2)cc1
InChIInChI=1S/C28H40N2O2/c1-32-27-13-11-23(12-14-27)9-8-10-24-20-28(31)26(22-30-17-6-3-7-18-30)19-25(24)21-29-15-4-2-5-16-29/h11-14,19-20,31H,2-10,15-18,21-22H2,1H3
InChIKeyJFTIAMIJJMDJCT-UHFFFAOYSA-N
XLogP5.55
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methoxyphenyl)propyl]-2,4-bis(piperidin-1-ylmethyl)phenol?
The IUPAC name of 5-[3-(4-methoxyphenyl)propyl]-2,4-bis(piperidin-1-ylmethyl)phenol (CID 122185200) is 5-[3-(4-methoxyphenyl)propyl]-2,4-bis(piperidin-1-ylmethyl)phenol.
What is the SMILES notation for 5-[3-(4-methoxyphenyl)propyl]-2,4-bis(piperidin-1-ylmethyl)phenol?
The canonical SMILES for 5-[3-(4-methoxyphenyl)propyl]-2,4-bis(piperidin-1-ylmethyl)phenol is COc1ccc(CCCc2cc(O)c(CN3CCCCC3)cc2CN2CCCCC2)cc1.
What is the InChIKey of 5-[3-(4-methoxyphenyl)propyl]-2,4-bis(piperidin-1-ylmethyl)phenol?
The InChIKey is JFTIAMIJJMDJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-32-27-13-11-23(12-14-27)9-8-10-24-20-28(31)26(22-30-17-6-3-7-18-30)19-25(24)21-29-15-4-2-5-16-29/h11-14,19-20,31H,2-10,15-18,21-22H2,1H3.
What are the key properties of 5-[3-(4-methoxyphenyl)propyl]-2,4-bis(piperidin-1-ylmethyl)phenol?
5-[3-(4-methoxyphenyl)propyl]-2,4-bis(piperidin-1-ylmethyl)phenol has a molecular weight of 436.64 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methoxyphenyl)propyl]-2,4-bis(piperidin-1-ylmethyl)phenol is sourced from PubChem (CID 122185200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).