6-[(2S)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one

C21H25N3O4 — CID 25160622

IUPAC6-[(2S)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(N2CCN(C[C@H](O)COc3ccc4[nH]c(=O)oc4c3)CC2)cc1
InChIInChI=1S/C21H25N3O4/c1-15-2-4-16(5-3-15)24-10-8-23(9-11-24)13-17(25)14-27-18-6-7-19-20(12-18)28-21(26)22-19/h2-7,12,17,25H,8-11,13-14H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyTWHPHBARCCVBKL-KRWDZBQOSA-N
MW383.45 g/mol
LogP1.99
Rot. Bonds6

About 6-[(2S)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one

6-[(2S)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one (PubChem CID 25160622) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 6-[(2S)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(2S)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
PubChem CID25160622
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name6-[(2S)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(N2CCN(C[C@H](O)COc3ccc4[nH]c(=O)oc4c3)CC2)cc1
InChIInChI=1S/C21H25N3O4/c1-15-2-4-16(5-3-15)24-10-8-23(9-11-24)13-17(25)14-27-18-6-7-19-20(12-18)28-21(26)22-19/h2-7,12,17,25H,8-11,13-14H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyTWHPHBARCCVBKL-KRWDZBQOSA-N
XLogP1.99
TPSA81.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

6-[(2R)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
CID 67250817
6-[2-hydroxy-3-[4-(4-iodophenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
CID 70253448
6-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-3H-1,3-benzoxazol-2-one
CID 70253404
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
6-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361367
(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
CID 92856434
6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
CID 143892744
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770432
1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882985
(2R)-1-(2,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1325318
(2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol
CID 97003615

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(2S)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one (CID 25160622) is 6-[(2S)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(2S)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(2S)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one is Cc1ccc(N2CCN(C[C@H](O)COc3ccc4[nH]c(=O)oc4c3)CC2)cc1.
What is the InChIKey of 6-[(2S)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one?
The InChIKey is TWHPHBARCCVBKL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15-2-4-16(5-3-15)24-10-8-23(9-11-24)13-17(25)14-27-18-6-7-19-20(12-18)28-21(26)22-19/h2-7,12,17,25H,8-11,13-14H2,1H3,(H,22,26)/t17-/m0/s1.
What are the key properties of 6-[(2S)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one?
6-[(2S)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one has a molecular weight of 383.45 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 25160622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).