1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone

C22H28N2O4 — CID 1263693

IUPAC1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
SMILESCOc1ccc(N2CCN(C[C@H](O)COc3ccccc3C(C)=O)CC2)cc1
InChIInChI=1S/C22H28N2O4/c1-17(25)21-5-3-4-6-22(21)28-16-19(26)15-23-11-13-24(14-12-23)18-7-9-20(27-2)10-8-18/h3-10,19,26H,11-16H2,1-2H3/t19-/m0/s1
InChIKeyDZYRHTUKXAOGFR-IBGZPJMESA-N
MW384.48 g/mol
LogP2.46
Rot. Bonds8

About 1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone

1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone (PubChem CID 1263693) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
PubChem CID1263693
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
SMILESCOc1ccc(N2CCN(C[C@H](O)COc3ccccc3C(C)=O)CC2)cc1
InChIInChI=1S/C22H28N2O4/c1-17(25)21-5-3-4-6-22(21)28-16-19(26)15-23-11-13-24(14-12-23)18-7-9-20(27-2)10-8-18/h3-10,19,26H,11-16H2,1-2H3/t19-/m0/s1
InChIKeyDZYRHTUKXAOGFR-IBGZPJMESA-N
XLogP2.46
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(2-bromophenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 34066311
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol;dihydrochloride
CID 45283774
1-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 6493504
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1080818
1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone
CID 2968485
1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone
CID 1252724
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 6602951
1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride
CID 2966841
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 991632
[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 10598951
1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone
CID 92856641

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone (CID 1263693) is 1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone is COc1ccc(N2CCN(C[C@H](O)COc3ccccc3C(C)=O)CC2)cc1.
What is the InChIKey of 1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone?
The InChIKey is DZYRHTUKXAOGFR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N2O4/c1-17(25)21-5-3-4-6-22(21)28-16-19(26)15-23-11-13-24(14-12-23)18-7-9-20(27-2)10-8-18/h3-10,19,26H,11-16H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone?
1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone has a molecular weight of 384.48 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone is sourced from PubChem (CID 1263693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).