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

C27H30N2O3 — CID 57385271

IUPAC[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-phenylmethanone
SMILESCc1ccccc1N1CCN(CC(O)COc2cccc(C(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C27H30N2O3/c1-21-8-5-6-13-26(21)29-16-14-28(15-17-29)19-24(30)20-32-25-12-7-11-23(18-25)27(31)22-9-3-2-4-10-22/h2-13,18,24,30H,14-17,19-20H2,1H3
InChIKeyLWLQRZIVDVWBMW-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.79
Rot. Bonds8

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

[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-phenylmethanone (PubChem CID 57385271) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is [3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-phenylmethanone
PubChem CID57385271
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-phenylmethanone
SMILESCc1ccccc1N1CCN(CC(O)COc2cccc(C(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C27H30N2O3/c1-21-8-5-6-13-26(21)29-16-14-28(15-17-29)19-24(30)20-32-25-12-7-11-23(18-25)27(31)22-9-3-2-4-10-22/h2-13,18,24,30H,14-17,19-20H2,1H3
InChIKeyLWLQRZIVDVWBMW-UHFFFAOYSA-N
XLogP3.79
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 11314650
(2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 1050588
[4-[(2R)-3-[4-(2,5-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 25407828
1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 1259558
1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone
CID 55346104
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid
CID 18778135
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78793479
1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 31061773
1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one
CID 73348151
ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate
CID 86977623
N-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]acetamide
CID 57259350
1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882985

Frequently Asked Questions

What is the IUPAC name of [3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-phenylmethanone?
The IUPAC name of [3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-phenylmethanone (CID 57385271) is [3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-phenylmethanone?
The canonical SMILES for [3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-phenylmethanone is Cc1ccccc1N1CCN(CC(O)COc2cccc(C(=O)c3ccccc3)c2)CC1.
What is the InChIKey of [3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-phenylmethanone?
The InChIKey is LWLQRZIVDVWBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-21-8-5-6-13-26(21)29-16-14-28(15-17-29)19-24(30)20-32-25-12-7-11-23(18-25)27(31)22-9-3-2-4-10-22/h2-13,18,24,30H,14-17,19-20H2,1H3.
What are the key properties of [3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-phenylmethanone?
[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-phenylmethanone has a molecular weight of 430.55 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 57385271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).