1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

C24H33N2O4+ — CID 2147509

IUPAC1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@H](O)C[NH+]1CCN(c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C24H32N2O4/c1-17-5-7-21(13-18(17)2)26-11-9-25(10-12-26)15-22(28)16-30-23-8-6-20(19(3)27)14-24(23)29-4/h5-8,13-14,22,28H,9-12,15-16H2,1-4H3/p+1/t22-/m1/s1
InChIKeyRJAPZZNJUABBLC-JOCHJYFZSA-O
MW413.54 g/mol
LogP1.66
Rot. Bonds8

About 1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (PubChem CID 2147509) has the molecular formula C24H33N2O4+ and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
PubChem CID2147509
Molecular FormulaC24H33N2O4+
Molecular Weight413.54 g/mol
Exact Mass413.24
IUPAC Name1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@H](O)C[NH+]1CCN(c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C24H32N2O4/c1-17-5-7-21(13-18(17)2)26-11-9-25(10-12-26)15-22(28)16-30-23-8-6-20(19(3)27)14-24(23)29-4/h5-8,13-14,22,28H,9-12,15-16H2,1-4H3/p+1/t22-/m1/s1
InChIKeyRJAPZZNJUABBLC-JOCHJYFZSA-O
XLogP1.66
TPSA63.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 7421351
1-[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 6973191
1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147508
1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 7273354
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980317
(2R)-1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980390
1-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 6493504
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
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
(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7087792
1-[4-[3-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 3154143

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (CID 2147509) is 1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OC[C@H](O)C[NH+]1CCN(c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The InChIKey is RJAPZZNJUABBLC-JOCHJYFZSA-O. The full InChI is InChI=1S/C24H32N2O4/c1-17-5-7-21(13-18(17)2)26-11-9-25(10-12-26)15-22(28)16-30-23-8-6-20(19(3)27)14-24(23)29-4/h5-8,13-14,22,28H,9-12,15-16H2,1-4H3/p+1/t22-/m1/s1.
What are the key properties of 1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone has a molecular weight of 413.54 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 2147509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).