[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone

C26H27ClN2O3 — CID 3954727

IUPAC[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C26H27ClN2O3/c27-22-8-10-23(11-9-22)29-16-14-28(15-17-29)18-24(30)19-32-25-12-6-21(7-13-25)26(31)20-4-2-1-3-5-20/h1-13,24,30H,14-19H2
InChIKeyCWBCGBVTIBPJIF-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.13
Rot. Bonds8

About [4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone

[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone (PubChem CID 3954727) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is [4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
PubChem CID3954727
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C26H27ClN2O3/c27-22-8-10-23(11-9-22)29-16-14-28(15-17-29)18-24(30)19-32-25-12-6-21(7-13-25)26(31)20-4-2-1-3-5-20/h1-13,24,30H,14-19H2
InChIKeyCWBCGBVTIBPJIF-UHFFFAOYSA-N
XLogP4.13
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 2147530
1-(4-chlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol chloride
CID 53352471
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200
[4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone
CID 28822766
[4-[(2R)-3-[4-(2,5-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 25407828
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 7060493
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715
4-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazin-1-yl]benzamide
CID 86969635
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
CID 46664174
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 [4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone (CID 3954727) is [4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of [4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone?
The InChIKey is CWBCGBVTIBPJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c27-22-8-10-23(11-9-22)29-16-14-28(15-17-29)18-24(30)19-32-25-12-6-21(7-13-25)26(31)20-4-2-1-3-5-20/h1-13,24,30H,14-19H2.
What are the key properties of [4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone?
[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone has a molecular weight of 450.97 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 3954727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).