(4-benzylpiperidin-1-yl)-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]methanone

C27H27NO3 — CID 25213358

IUPAC(4-benzylpiperidin-1-yl)-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]methanone
SMILESO=C(c1ccc(/C=C/c2ccc(O)c(O)c2)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H27NO3/c29-25-13-10-22(19-26(25)30)7-6-20-8-11-24(12-9-20)27(31)28-16-14-23(15-17-28)18-21-4-2-1-3-5-21/h1-13,19,23,29-30H,14-18H2/b7-6+
InChIKeyWXSBXNLHLOPARI-VOTSOKGWSA-N
MW413.52 g/mol
LogP5.36
Rot. Bonds5

About (4-benzylpiperidin-1-yl)-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]methanone

(4-benzylpiperidin-1-yl)-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]methanone (PubChem CID 25213358) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]methanone
PubChem CID25213358
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name(4-benzylpiperidin-1-yl)-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]methanone
SMILESO=C(c1ccc(/C=C/c2ccc(O)c(O)c2)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H27NO3/c29-25-13-10-22(19-26(25)30)7-6-20-8-11-24(12-9-20)27(31)28-16-14-23(15-17-28)18-21-4-2-1-3-5-21/h1-13,19,23,29-30H,14-18H2/b7-6+
InChIKeyWXSBXNLHLOPARI-VOTSOKGWSA-N
XLogP5.36
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(4-benzylpiperidin-1-yl)-(2,5-dihydroxyphenyl)methanone
CID 166451739
(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
(4-benzylpiperidin-1-yl)-[1-(4-tert-butylbenzoyl)piperidin-4-yl]methanone
CID 3411231
(4-benzylpiperidin-1-yl)-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164898776
5-(4-benzylpiperidine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692348
(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
CID 84552569
4-(4-benzylpiperidine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 9414267
[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 1354348
(4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 27162681
(4-benzylpiperidin-1-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 46086895

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]methanone (CID 25213358) is (4-benzylpiperidin-1-yl)-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]methanone is O=C(c1ccc(/C=C/c2ccc(O)c(O)c2)cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]methanone?
The InChIKey is WXSBXNLHLOPARI-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H27NO3/c29-25-13-10-22(19-26(25)30)7-6-20-8-11-24(12-9-20)27(31)28-16-14-23(15-17-28)18-21-4-2-1-3-5-21/h1-13,19,23,29-30H,14-18H2/b7-6+.
What are the key properties of (4-benzylpiperidin-1-yl)-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]methanone?
(4-benzylpiperidin-1-yl)-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]methanone has a molecular weight of 413.52 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]methanone is sourced from PubChem (CID 25213358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).