1-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one

C29H34N2O3 — CID 10004336

IUPAC1-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
SMILESCc1ccccc1N1CCN(CC(O)COc2ccccc2C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C29H34N2O3/c1-23-9-5-7-13-27(23)31-19-17-30(18-20-31)21-25(32)22-34-29-14-8-6-12-26(29)28(33)16-15-24-10-3-2-4-11-24/h2-14,25,32H,15-22H2,1H3
InChIKeyLEJULLXRCKWRTM-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.37
Rot. Bonds10

About 1-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one

1-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one (PubChem CID 10004336) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 1-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
PubChem CID10004336
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name1-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
SMILESCc1ccccc1N1CCN(CC(O)COc2ccccc2C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C29H34N2O3/c1-23-9-5-7-13-27(23)31-19-17-30(18-20-31)21-25(32)22-34-29-14-8-6-12-26(29)28(33)16-15-24-10-3-2-4-11-24/h2-14,25,32H,15-22H2,1H3
InChIKeyLEJULLXRCKWRTM-UHFFFAOYSA-N
XLogP4.37
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-Methoxyphenyl)piperazin-1-yl](2-phenoxyphenyl)methanone
CID 660125
1-[2-[3-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 44420815
1-(2-(3-(4-(2,3-Dimethylphenyl)piperazin-1-yl)-2-hydroxypropoxy)phenyl)ethanone
CID 44421060
2-(4-phenylpiperazine-1-carbonyl)-4H-chromen-4-one
CID 2078229
2-[3-(4-Phenylpiperazin-1-yl)propoxy]benzamide
CID 2729859
1-(2-(3-(4-Benzylpiperazin-1-yl)-2-hydroxypropoxy)phenyl)-3-phenylpropan-1-one
CID 9846979
1-[2-[3-(4-Benzhydrylpiperazin-1-yl)-2-hydroxy-propoxy]phenyl]-3-phenyl-propan-1-one
CID 19958773
8-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyryl}-3-methyl-2-phenyl-chromen-4-one
CID 19972428
8-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butoxy}-3-methyl-2-phenyl-chromen-4-one
CID 19972481
2-Ethoxy-5-[1-hydroxy-2-(4-phenylpiperazin-1-yl)ethyl]benzamide;hydrochloride
CID 20287091
Acetophenone, 2'-((2-hydroxy-3-(4-phenylpiperazinyl))propoxy)-
CID 46203
Centpropazine
CID 118176

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one (CID 10004336) is 1-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one is Cc1ccccc1N1CCN(CC(O)COc2ccccc2C(=O)CCc2ccccc2)CC1.
What is the InChIKey of 1-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one?
The InChIKey is LEJULLXRCKWRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-23-9-5-7-13-27(23)31-19-17-30(18-20-31)21-25(32)22-34-29-14-8-6-12-26(29)28(33)16-15-24-10-3-2-4-11-24/h2-14,25,32H,15-22H2,1H3.
What are the key properties of 1-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one?
1-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one has a molecular weight of 458.60 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one is sourced from PubChem (CID 10004336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).