4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol

C22H26N2O2 — CID 118121003

IUPAC4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol
SMILESC=C(/C=C/c1ccc(O)c(O)c1)N1CCC(c2cccc(CN)c2)CC1
InChIInChI=1S/C22H26N2O2/c1-16(5-6-17-7-8-21(25)22(26)14-17)24-11-9-19(10-12-24)20-4-2-3-18(13-20)15-23/h2-8,13-14,19,25-26H,1,9-12,15,23H2/b6-5+
InChIKeyOCLVASQLNDVCFU-AATRIKPKSA-N
MW350.46 g/mol
LogP3.96
Rot. Bonds5

About 4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol

4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol (PubChem CID 118121003) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol
PubChem CID118121003
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol
SMILESC=C(/C=C/c1ccc(O)c(O)c1)N1CCC(c2cccc(CN)c2)CC1
InChIInChI=1S/C22H26N2O2/c1-16(5-6-17-7-8-21(25)22(26)14-17)24-11-9-19(10-12-24)20-4-2-3-18(13-20)15-23/h2-8,13-14,19,25-26H,1,9-12,15,23H2/b6-5+
InChIKeyOCLVASQLNDVCFU-AATRIKPKSA-N
XLogP3.96
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol?
The IUPAC name of 4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol (CID 118121003) is 4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol is C=C(/C=C/c1ccc(O)c(O)c1)N1CCC(c2cccc(CN)c2)CC1.
What is the InChIKey of 4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol?
The InChIKey is OCLVASQLNDVCFU-AATRIKPKSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-16(5-6-17-7-8-21(25)22(26)14-17)24-11-9-19(10-12-24)20-4-2-3-18(13-20)15-23/h2-8,13-14,19,25-26H,1,9-12,15,23H2/b6-5+.
What are the key properties of 4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol?
4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol has a molecular weight of 350.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol is sourced from PubChem (CID 118121003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).