1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone

C23H31N2O5+ — CID 7421351

IUPAC1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1ccc(N2CC[NH+](C[C@H](O)COc3ccc(C(C)=O)cc3OC)CC2)cc1
InChIInChI=1S/C23H30N2O5/c1-17(26)18-4-9-22(23(14-18)29-3)30-16-20(27)15-24-10-12-25(13-11-24)19-5-7-21(28-2)8-6-19/h4-9,14,20,27H,10-13,15-16H2,1-3H3/p+1/t20-/m0/s1
InChIKeyPKLCAJDQACFZNN-FQEVSTJZSA-O
MW415.51 g/mol
LogP1.05
Rot. Bonds9

About 1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone

1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 7421351) has the molecular formula C23H31N2O5+ and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone
PubChem CID7421351
Molecular FormulaC23H31N2O5+
Molecular Weight415.51 g/mol
Exact Mass415.22
IUPAC Name1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1ccc(N2CC[NH+](C[C@H](O)COc3ccc(C(C)=O)cc3OC)CC2)cc1
InChIInChI=1S/C23H30N2O5/c1-17(26)18-4-9-22(23(14-18)29-3)30-16-20(27)15-24-10-12-25(13-11-24)19-5-7-21(28-2)8-6-19/h4-9,14,20,27H,10-13,15-16H2,1-3H3/p+1/t20-/m0/s1
InChIKeyPKLCAJDQACFZNN-FQEVSTJZSA-O
XLogP1.05
TPSA72.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone 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

1-[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 6973191
1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147509
1-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 6493504
1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 7273354
(2R)-1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980390
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980317
1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147508
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 991632
1-[4-[(2S)-3-[4-(4-ethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 7304754
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7087792
(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 9498947

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone (CID 7421351) is 1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone is COc1ccc(N2CC[NH+](C[C@H](O)COc3ccc(C(C)=O)cc3OC)CC2)cc1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is PKLCAJDQACFZNN-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H30N2O5/c1-17(26)18-4-9-22(23(14-18)29-3)30-16-20(27)15-24-10-12-25(13-11-24)19-5-7-21(28-2)8-6-19/h4-9,14,20,27H,10-13,15-16H2,1-3H3/p+1/t20-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone?
1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 415.51 g/mol, XLogP of 1.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 7421351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).