1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone

C28H32N2O4 — CID 92856641

IUPAC1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone
SMILESCOc1ccc(N2CCN(C[C@@H](O)COc3ccc(C(=O)Cc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C28H32N2O4/c1-33-26-13-9-24(10-14-26)30-17-15-29(16-18-30)20-25(31)21-34-27-11-7-23(8-12-27)28(32)19-22-5-3-2-4-6-22/h2-14,25,31H,15-21H2,1H3/t25-/m1/s1
InChIKeyBKXDQYYAMHTMLR-RUZDIDTESA-N
MW460.57 g/mol
LogP3.68
Rot. Bonds10

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

1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone (PubChem CID 92856641) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone
PubChem CID92856641
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone
SMILESCOc1ccc(N2CCN(C[C@@H](O)COc3ccc(C(=O)Cc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C28H32N2O4/c1-33-26-13-9-24(10-14-26)30-17-15-29(16-18-30)20-25(31)21-34-27-11-7-23(8-12-27)28(32)19-22-5-3-2-4-6-22/h2-14,25,31H,15-21H2,1H3/t25-/m1/s1
InChIKeyBKXDQYYAMHTMLR-RUZDIDTESA-N
XLogP3.68
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.68
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

1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 7060493
4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]benzohydrazide
CID 39899728
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1119141
ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
CID 46664174
[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 3954727
1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]phenyl]-3-phenylpropan-1-one
CID 73349685
[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 2147530
4-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazin-1-yl]benzamide
CID 86969635
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]-3-phenylpropan-1-one
CID 11417286
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone?
The IUPAC name of 1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone (CID 92856641) is 1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone?
The canonical SMILES for 1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone is COc1ccc(N2CCN(C[C@@H](O)COc3ccc(C(=O)Cc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone?
The InChIKey is BKXDQYYAMHTMLR-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32N2O4/c1-33-26-13-9-24(10-14-26)30-17-15-29(16-18-30)20-25(31)21-34-27-11-7-23(8-12-27)28(32)19-22-5-3-2-4-6-22/h2-14,25,31H,15-21H2,1H3/t25-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone?
1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone has a molecular weight of 460.57 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-2-phenylethanone is sourced from PubChem (CID 92856641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).