(E)-3-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

C22H26N2O3 — CID 122185101

IUPAC(E)-3-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O)c(CN3CCN(C)CC3)c2)cc1
InChIInChI=1S/C22H26N2O3/c1-23-11-13-24(14-12-23)16-19-15-17(4-10-22(19)26)3-9-21(25)18-5-7-20(27-2)8-6-18/h3-10,15,26H,11-14,16H2,1-2H3/b9-3+
InChIKeyDIPZWOCVARBLIZ-YCRREMRBSA-N
MW366.46 g/mol
LogP3.04
Rot. Bonds6

About (E)-3-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

(E)-3-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 122185101) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (E)-3-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID122185101
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(E)-3-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O)c(CN3CCN(C)CC3)c2)cc1
InChIInChI=1S/C22H26N2O3/c1-23-11-13-24(14-12-23)16-19-15-17(4-10-22(19)26)3-9-21(25)18-5-7-20(27-2)8-6-18/h3-10,15,26H,11-14,16H2,1-2H3/b9-3+
InChIKeyDIPZWOCVARBLIZ-YCRREMRBSA-N
XLogP3.04
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 122185101) is (E)-3-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(O)c(CN3CCN(C)CC3)c2)cc1.
What is the InChIKey of (E)-3-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is DIPZWOCVARBLIZ-YCRREMRBSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-23-11-13-24(14-12-23)16-19-15-17(4-10-22(19)26)3-9-21(25)18-5-7-20(27-2)8-6-18/h3-10,15,26H,11-14,16H2,1-2H3/b9-3+.
What are the key properties of (E)-3-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 366.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 122185101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).