1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid

C23H29ClN2O6 — CID 18778135

IUPAC1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid
SMILESCCc1cccc(OCC(O)CN2CCN(c3ccccc3Cl)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H27ClN2O2.C2H2O4/c1-2-17-6-5-7-19(14-17)26-16-18(25)15-23-10-12-24(13-11-23)21-9-4-3-8-20(21)22;3-1(4)2(5)6/h3-9,14,18,25H,2,10-13,15-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyZDGJMMVEOZPGPR-UHFFFAOYSA-N
MW464.95 g/mol
LogP2.62
Rot. Bonds7

About 1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid

1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid (PubChem CID 18778135) has the molecular formula C23H29ClN2O6 and a molecular weight of 464.95 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid
PubChem CID18778135
Molecular FormulaC23H29ClN2O6
Molecular Weight464.95 g/mol
Exact Mass464.17
IUPAC Name1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid
SMILESCCc1cccc(OCC(O)CN2CCN(c3ccccc3Cl)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H27ClN2O2.C2H2O4/c1-2-17-6-5-7-19(14-17)26-16-18(25)15-23-10-12-24(13-11-23)21-9-4-3-8-20(21)22;3-1(4)2(5)6/h3-9,14,18,25H,2,10-13,15-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyZDGJMMVEOZPGPR-UHFFFAOYSA-N
XLogP2.62
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol
CID 4555412
[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-phenylmethanone
CID 57385271
1-[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 11314650
5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-1,3-dihydroindol-2-one
CID 67249267
N-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 3795191
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 60635306
[4-[(2R)-3-[4-(2,5-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 25407828
1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770619
(2R)-1-(4-ethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 722988
(2S)-1-benzhydryloxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 2327371
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(3-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methanone
CID 55514344
(2S)-1-(4-chloro-3-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7025257

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid?
The IUPAC name of 1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid (CID 18778135) is 1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid.
What is the SMILES notation for 1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid?
The canonical SMILES for 1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid is CCc1cccc(OCC(O)CN2CCN(c3ccccc3Cl)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid?
The InChIKey is ZDGJMMVEOZPGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2.C2H2O4/c1-2-17-6-5-7-19(14-17)26-16-18(25)15-23-10-12-24(13-11-23)21-9-4-3-8-20(21)22;3-1(4)2(5)6/h3-9,14,18,25H,2,10-13,15-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid?
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid has a molecular weight of 464.95 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid is sourced from PubChem (CID 18778135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).