3-(4-hydroxy-3-methoxyphenyl)-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one

C19H24N4O3 — CID 70452242

IUPAC3-(4-hydroxy-3-methoxyphenyl)-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CCN(CCn3ccnc3)CC2)ccc1O
InChIInChI=1S/C19H24N4O3/c1-26-18-14-16(2-4-17(18)24)3-5-19(25)23-12-10-21(11-13-23)8-9-22-7-6-20-15-22/h2-7,14-15,24H,8-13H2,1H3
InChIKeyUHJDXEWKMSFTLI-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.45
Rot. Bonds6

About 3-(4-hydroxy-3-methoxyphenyl)-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one

3-(4-hydroxy-3-methoxyphenyl)-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 70452242) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxyphenyl)-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxyphenyl)-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID70452242
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name3-(4-hydroxy-3-methoxyphenyl)-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CCN(CCn3ccnc3)CC2)ccc1O
InChIInChI=1S/C19H24N4O3/c1-26-18-14-16(2-4-17(18)24)3-5-19(25)23-12-10-21(11-13-23)8-9-22-7-6-20-15-22/h2-7,14-15,24H,8-13H2,1H3
InChIKeyUHJDXEWKMSFTLI-UHFFFAOYSA-N
XLogP1.45
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 164625134
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788106
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-imidazolidin-1-ylprop-2-en-1-one
CID 141304579
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226386
(E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 6310678
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838074
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 51187113
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
2-[2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 155560000
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one (CID 70452242) is 3-(4-hydroxy-3-methoxyphenyl)-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-hydroxy-3-methoxyphenyl)-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(4-hydroxy-3-methoxyphenyl)-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one is COc1cc(C=CC(=O)N2CCN(CCn3ccnc3)CC2)ccc1O.
What is the InChIKey of 3-(4-hydroxy-3-methoxyphenyl)-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UHJDXEWKMSFTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-26-18-14-16(2-4-17(18)24)3-5-19(25)23-12-10-21(11-13-23)8-9-22-7-6-20-15-22/h2-7,14-15,24H,8-13H2,1H3.
What are the key properties of 3-(4-hydroxy-3-methoxyphenyl)-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
3-(4-hydroxy-3-methoxyphenyl)-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 356.43 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxyphenyl)-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 70452242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).