1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

C22H28ClN2O4+ — CID 7273354

IUPAC1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@@H](O)C[NH+]1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H27ClN2O4/c1-16(26)17-7-8-21(22(13-17)28-2)29-15-18(27)14-24-9-11-25(12-10-24)20-6-4-3-5-19(20)23/h3-8,13,18,27H,9-12,14-15H2,1-2H3/p+1/t18-/m0/s1
InChIKeyCASNFPCMRCCCCV-SFHVURJKSA-O
MW419.93 g/mol
LogP1.70
Rot. Bonds8

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

1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (PubChem CID 7273354) has the molecular formula C22H28ClN2O4+ and a molecular weight of 419.93 g/mol. Its IUPAC name is 1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
PubChem CID7273354
Molecular FormulaC22H28ClN2O4+
Molecular Weight419.93 g/mol
Exact Mass419.17
IUPAC Name1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@@H](O)C[NH+]1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H27ClN2O4/c1-16(26)17-7-8-21(22(13-17)28-2)29-15-18(27)14-24-9-11-25(12-10-24)20-6-4-3-5-19(20)23/h3-8,13,18,27H,9-12,14-15H2,1-2H3/p+1/t18-/m0/s1
InChIKeyCASNFPCMRCCCCV-SFHVURJKSA-O
XLogP1.70
TPSA63.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone with MolForge

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Related Compounds

1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147509
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
(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7111244
1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 1259558
1-[4-[(2R)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 94488286
1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750454
1-[4-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147514
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7070607
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
N-[4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]acetamide
CID 7125202
(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7087792

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (CID 7273354) is 1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OC[C@@H](O)C[NH+]1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The InChIKey is CASNFPCMRCCCCV-SFHVURJKSA-O. The full InChI is InChI=1S/C22H27ClN2O4/c1-16(26)17-7-8-21(22(13-17)28-2)29-15-18(27)14-24-9-11-25(12-10-24)20-6-4-3-5-19(20)23/h3-8,13,18,27H,9-12,14-15H2,1-2H3/p+1/t18-/m0/s1.
What are the key properties of 1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone has a molecular weight of 419.93 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 7273354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).