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

C24H32N2O4 — CID 2147508

IUPAC1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCN(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/t22-/m0/s1
InChIKeyRJAPZZNJUABBLC-QFIPXVFZSA-N
MW412.53 g/mol
LogP3.08
Rot. Bonds8

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

1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (PubChem CID 2147508) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
PubChem CID2147508
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCN(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/t22-/m0/s1
InChIKeyRJAPZZNJUABBLC-QFIPXVFZSA-N
XLogP3.08
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1-[4-[3-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 3154143
1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 1259558
1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147509
1-[4-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147514
1-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 7247975
1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone
CID 18081701
4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one
CID 51640549
1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 7421351

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (CID 2147508) is 1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCN(c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The InChIKey is RJAPZZNJUABBLC-QFIPXVFZSA-N. 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/t22-/m0/s1.
What are the key properties of 1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone has a molecular weight of 412.53 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 2147508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).