(E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

C22H25NO3 — CID 54754558

IUPAC(E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(CN3CCCCC3)c(O)c2)cc1
InChIInChI=1S/C22H25NO3/c1-26-20-10-8-18(9-11-20)21(24)12-6-17-5-7-19(22(25)15-17)16-23-13-3-2-4-14-23/h5-12,15,25H,2-4,13-14,16H2,1H3/b12-6+
InChIKeyAZSVGVLFDPJKIG-WUXMJOGZSA-N
MW351.45 g/mol
LogP4.28
Rot. Bonds6

About (E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

(E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 54754558) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID54754558
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(CN3CCCCC3)c(O)c2)cc1
InChIInChI=1S/C22H25NO3/c1-26-20-10-8-18(9-11-20)21(24)12-6-17-5-7-19(22(25)15-17)16-23-13-3-2-4-14-23/h5-12,15,25H,2-4,13-14,16H2,1H3/b12-6+
InChIKeyAZSVGVLFDPJKIG-WUXMJOGZSA-N
XLogP4.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 122185105
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 8829961
(E)-3-(4-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740120
bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
CID 86737178
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 8727254
3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde
CID 89012569
(E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 9067365
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981
1-[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]ethanone
CID 58236539
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 7946120
(E)-3-(3-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740186
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 54754558) is (E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(CN3CCCCC3)c(O)c2)cc1.
What is the InChIKey of (E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is AZSVGVLFDPJKIG-WUXMJOGZSA-N. The full InChI is InChI=1S/C22H25NO3/c1-26-20-10-8-18(9-11-20)21(24)12-6-17-5-7-19(22(25)15-17)16-23-13-3-2-4-14-23/h5-12,15,25H,2-4,13-14,16H2,1H3/b12-6+.
What are the key properties of (E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 351.45 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54754558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).