1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C25H33N2O6+ — CID 5124530

IUPAC1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CC[NH+](CC(O)COc3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H32N2O6/c1-30-22-15-19(16-23(31-2)25(22)32-3)9-10-24(29)27-13-11-26(12-14-27)17-20(28)18-33-21-7-5-4-6-8-21/h4-10,15-16,20,28H,11-14,17-18H2,1-3H3/p+1
InChIKeyNXUWVTHMTGCTBR-UHFFFAOYSA-O
MW457.55 g/mol
LogP0.89
Rot. Bonds10

About 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 5124530) has the molecular formula C25H33N2O6+ and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID5124530
Molecular FormulaC25H33N2O6+
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Name1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CC[NH+](CC(O)COc3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H32N2O6/c1-30-22-15-19(16-23(31-2)25(22)32-3)9-10-24(29)27-13-11-26(12-14-27)17-20(28)18-33-21-7-5-4-6-8-21/h4-10,15-16,20,28H,11-14,17-18H2,1-3H3/p+1
InChIKeyNXUWVTHMTGCTBR-UHFFFAOYSA-O
XLogP0.89
TPSA81.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one with MolForge

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Related Compounds

1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 2833082
(E)-1-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1119161
2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride
CID 18528343
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 8641621
[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride
CID 43834277
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 7361072
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
(E)-1-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 1119139
[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3671492
N,N-diphenyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide;hydrochloride
CID 6445272
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 6968803

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 5124530) is 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C=CC(=O)N2CC[NH+](CC(O)COc3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is NXUWVTHMTGCTBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H32N2O6/c1-30-22-15-19(16-23(31-2)25(22)32-3)9-10-24(29)27-13-11-26(12-14-27)17-20(28)18-33-21-7-5-4-6-8-21/h4-10,15-16,20,28H,11-14,17-18H2,1-3H3/p+1.
What are the key properties of 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 457.55 g/mol, XLogP of 0.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 5124530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).