5-[4-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(pyrrolidin-1-ylmethyl)phenol

C28H38N2O2 — CID 67425831

IUPAC5-[4-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(pyrrolidin-1-ylmethyl)phenol
SMILESCCC(=C(CC)c1ccc(CN2CCCC2)c(O)c1)c1ccc(CN2CCCC2)c(O)c1
InChIInChI=1S/C28H38N2O2/c1-3-25(21-9-11-23(27(31)17-21)19-29-13-5-6-14-29)26(4-2)22-10-12-24(28(32)18-22)20-30-15-7-8-16-30/h9-12,17-18,31-32H,3-8,13-16,19-20H2,1-2H3
InChIKeyIFIYDZPEOZNYLG-UHFFFAOYSA-N
MW434.62 g/mol
LogP6.02
Rot. Bonds8

About 5-[4-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(pyrrolidin-1-ylmethyl)phenol

5-[4-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(pyrrolidin-1-ylmethyl)phenol (PubChem CID 67425831) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is 5-[4-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(pyrrolidin-1-ylmethyl)phenol.

Molecular Properties

Compound Name5-[4-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(pyrrolidin-1-ylmethyl)phenol
PubChem CID67425831
Molecular FormulaC28H38N2O2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC Name5-[4-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(pyrrolidin-1-ylmethyl)phenol
SMILESCCC(=C(CC)c1ccc(CN2CCCC2)c(O)c1)c1ccc(CN2CCCC2)c(O)c1
InChIInChI=1S/C28H38N2O2/c1-3-25(21-9-11-23(27(31)17-21)19-29-13-5-6-14-29)26(4-2)22-10-12-24(28(32)18-22)20-30-15-7-8-16-30/h9-12,17-18,31-32H,3-8,13-16,19-20H2,1-2H3
InChIKeyIFIYDZPEOZNYLG-UHFFFAOYSA-N
XLogP6.02
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol
CID 46241970
4-[(E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(piperidin-1-ylmethyl)phenol
CID 46240602
5-[3-(4-ethylphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol
CID 122184327
5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
CID 118140549
4,5-dibromo-2-(piperidin-1-ylmethyl)phenol
CID 175396121
2-fluoro-3-(pyrrolidin-1-ylmethyl)phenol
CID 68619301
4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol
CID 61057832
(E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54754558
5-methyl-2-(piperazin-1-ylmethyl)phenol
CID 82610699
5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 117219401
[2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid
CID 54970471
2-(morpholin-4-ylmethyl)-5-(piperidin-1-ylmethyl)benzene-1,4-diol
CID 90293198

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(pyrrolidin-1-ylmethyl)phenol?
The IUPAC name of 5-[4-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(pyrrolidin-1-ylmethyl)phenol (CID 67425831) is 5-[4-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(pyrrolidin-1-ylmethyl)phenol.
What is the SMILES notation for 5-[4-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(pyrrolidin-1-ylmethyl)phenol?
The canonical SMILES for 5-[4-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(pyrrolidin-1-ylmethyl)phenol is CCC(=C(CC)c1ccc(CN2CCCC2)c(O)c1)c1ccc(CN2CCCC2)c(O)c1.
What is the InChIKey of 5-[4-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(pyrrolidin-1-ylmethyl)phenol?
The InChIKey is IFIYDZPEOZNYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-3-25(21-9-11-23(27(31)17-21)19-29-13-5-6-14-29)26(4-2)22-10-12-24(28(32)18-22)20-30-15-7-8-16-30/h9-12,17-18,31-32H,3-8,13-16,19-20H2,1-2H3.
What are the key properties of 5-[4-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(pyrrolidin-1-ylmethyl)phenol?
5-[4-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(pyrrolidin-1-ylmethyl)phenol has a molecular weight of 434.62 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(pyrrolidin-1-ylmethyl)phenol is sourced from PubChem (CID 67425831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).