[4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone

C27H29ClN2O3 — CID 28822766

IUPAC[4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)c1ccc(OC[C@@H](O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H29ClN2O3/c28-24-10-6-22(7-11-24)27(32)23-8-12-26(13-9-23)33-20-25(31)19-30-16-14-29(15-17-30)18-21-4-2-1-3-5-21/h1-13,25,31H,14-20H2/t25-/m0/s1
InChIKeyDJFYBISBHODJNA-VWLOTQADSA-N
MW464.99 g/mol
LogP4.13
Rot. Bonds9

About [4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone

[4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone (PubChem CID 28822766) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is [4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone
PubChem CID28822766
Molecular FormulaC27H29ClN2O3
Molecular Weight464.99 g/mol
Exact Mass464.19
IUPAC Name[4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)c1ccc(OC[C@@H](O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H29ClN2O3/c28-24-10-6-22(7-11-24)27(32)23-8-12-26(13-9-23)33-20-25(31)19-30-16-14-29(15-17-30)18-21-4-2-1-3-5-21/h1-13,25,31H,14-20H2/t25-/m0/s1
InChIKeyDJFYBISBHODJNA-VWLOTQADSA-N
XLogP4.13
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.99
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 3954727
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 991009
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 1109343
[4-[(2R)-3-[4-(2,5-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 25407828
1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 18593233
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
(2R)-1-(4-chlorophenoxy)-3-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 66550775
[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 30731710
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone (CID 28822766) is [4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone is O=C(c1ccc(Cl)cc1)c1ccc(OC[C@@H](O)CN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of [4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone?
The InChIKey is DJFYBISBHODJNA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29ClN2O3/c28-24-10-6-22(7-11-24)27(32)23-8-12-26(13-9-23)33-20-25(31)19-30-16-14-29(15-17-30)18-21-4-2-1-3-5-21/h1-13,25,31H,14-20H2/t25-/m0/s1.
What are the key properties of [4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone?
[4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone has a molecular weight of 464.99 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 28822766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).