1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one

C25H33N2O4+ — CID 9462479

IUPAC1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H32N2O4/c1-29-22-18-21(19-23(30-2)25(22)31-3)11-12-24(28)27-16-14-26(15-17-27)13-7-10-20-8-5-4-6-9-20/h4-10,18-19H,11-17H2,1-3H3/p+1/b10-7+
InChIKeyMBPZPVMWDKWRLX-JXMROGBWSA-O
MW425.55 g/mol
LogP2.09
Rot. Bonds9

About 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one

1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 9462479) has the molecular formula C25H33N2O4+ and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID9462479
Molecular FormulaC25H33N2O4+
Molecular Weight425.55 g/mol
Exact Mass425.24
IUPAC Name1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H32N2O4/c1-29-22-18-21(19-23(30-2)25(22)31-3)11-12-24(28)27-16-14-26(15-17-27)13-7-10-20-8-5-4-6-9-20/h4-10,18-19H,11-17H2,1-3H3/p+1/b10-7+
InChIKeyMBPZPVMWDKWRLX-JXMROGBWSA-O
XLogP2.09
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one
CID 6435327
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4806746
3-(2,3-dimethoxyphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 9118704
1-[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-4-ium-1-yl]ethanone
CID 7444476
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 2683207
1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride
CID 67298802
(3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953288
1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 18456346
4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 8831411
(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride
CID 18531800
1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119353900
1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 51337904

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one (CID 9462479) is 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(CCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is MBPZPVMWDKWRLX-JXMROGBWSA-O. The full InChI is InChI=1S/C25H32N2O4/c1-29-22-18-21(19-23(30-2)25(22)31-3)11-12-24(28)27-16-14-26(15-17-27)13-7-10-20-8-5-4-6-9-20/h4-10,18-19H,11-17H2,1-3H3/p+1/b10-7+.
What are the key properties of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 425.55 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 9462479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).