1-[3-(ethoxymethyl)-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone

C19H30N2O4 — CID 132991011

IUPAC1-[3-(ethoxymethyl)-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone
SMILESCCOCc1cc(C(C)=O)ccc1OCC(O)CN1CCN(C)CC1
InChIInChI=1S/C19H30N2O4/c1-4-24-13-17-11-16(15(2)22)5-6-19(17)25-14-18(23)12-21-9-7-20(3)8-10-21/h5-6,11,18,23H,4,7-10,12-14H2,1-3H3
InChIKeyAMDBZULEDVHCFP-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.41
Rot. Bonds9

About 1-[3-(ethoxymethyl)-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone

1-[3-(ethoxymethyl)-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone (PubChem CID 132991011) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[3-(ethoxymethyl)-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(ethoxymethyl)-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone
PubChem CID132991011
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name1-[3-(ethoxymethyl)-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone
SMILESCCOCc1cc(C(C)=O)ccc1OCC(O)CN1CCN(C)CC1
InChIInChI=1S/C19H30N2O4/c1-4-24-13-17-11-16(15(2)22)5-6-19(17)25-14-18(23)12-21-9-7-20(3)8-10-21/h5-6,11,18,23H,4,7-10,12-14H2,1-3H3
InChIKeyAMDBZULEDVHCFP-UHFFFAOYSA-N
XLogP1.41
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 7247975
1-[4-[3-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 3154143
4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
CID 3151266
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-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4227652
1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone
CID 82005623
1-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 6493504
1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147508
1-(2,4-dimethylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2770308
1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 1259558

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethoxymethyl)-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone?
The IUPAC name of 1-[3-(ethoxymethyl)-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone (CID 132991011) is 1-[3-(ethoxymethyl)-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-(ethoxymethyl)-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-(ethoxymethyl)-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone is CCOCc1cc(C(C)=O)ccc1OCC(O)CN1CCN(C)CC1.
What is the InChIKey of 1-[3-(ethoxymethyl)-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone?
The InChIKey is AMDBZULEDVHCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-4-24-13-17-11-16(15(2)22)5-6-19(17)25-14-18(23)12-21-9-7-20(3)8-10-21/h5-6,11,18,23H,4,7-10,12-14H2,1-3H3.
What are the key properties of 1-[3-(ethoxymethyl)-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone?
1-[3-(ethoxymethyl)-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone has a molecular weight of 350.46 g/mol, XLogP of 1.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethoxymethyl)-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone is sourced from PubChem (CID 132991011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).